MiMeDB: Showing metabocard for Erinacine P (MMDBc0006677)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:08:24 UTC

Update Date

2022-12-15 22:51:43 UTC

Metabolite ID

MMDBc0006677

Metabolite Identification

Common Name

Erinacine P

Description

Erinacine P belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on Erinacine P.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152102082D          

 42 45  0  0  1  0            999 V2000
    3.5076   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798    0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    3.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.4281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2195    3.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6603   -0.5177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6298    1.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6307    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    4.0802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8317    3.5092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0285    2.7080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0842    1.0692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4370    1.1654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7786   -1.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    4.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    4.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395    3.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    2.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    2.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    0.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    4.6512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    0.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    3.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    4.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    2.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16 10  2  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  4  1  6  0  0  0
 26  7  1  0  0  0  0
 26  8  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  1  0  0  0
 27  9  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 12  2  0  0  0  0
 29 15  2  0  0  0  0
 19 30  1  6  0  0  0
 23 31  1  6  0  0  0
 24 32  1  6  0  0  0
 33 13  1  0  0  0  0
 33 25  1  0  0  0  0
 34 15  1  0  0  0  0
 20 34  1  1  0  0  0
 21 35  1  1  0  0  0
 25 35  1  1  0  0  0
 18 36  1  6  0  0  0
 19 37  1  1  0  0  0
 20 38  1  6  0  0  0
 21 39  1  1  0  0  0
 23 40  1  6  0  0  0
 24 41  1  1  0  0  0
 25 42  1  6  0  0  0
M  END


  Mrv1652305152102082D          

 42 45  0  0  1  0            999 V2000
    3.5076   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798    0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    3.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.4281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2195    3.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6603   -0.5177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6298    1.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6307    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    4.0802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8317    3.5092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0285    2.7080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0842    1.0692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4370    1.1654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7786   -1.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    4.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    4.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395    3.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    2.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    2.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    0.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    4.6512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    0.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    3.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    4.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    2.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16 10  2  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  4  1  6  0  0  0
 26  7  1  0  0  0  0
 26  8  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  1  0  0  0
 27  9  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 12  2  0  0  0  0
 29 15  2  0  0  0  0
 19 30  1  6  0  0  0
 23 31  1  6  0  0  0
 24 32  1  6  0  0  0
 33 13  1  0  0  0  0
 33 25  1  0  0  0  0
 34 15  1  0  0  0  0
 20 34  1  1  0  0  0
 21 35  1  1  0  0  0
 25 35  1  1  0  0  0
 18 36  1  6  0  0  0
 19 37  1  1  0  0  0
 20 38  1  6  0  0  0
 21 39  1  1  0  0  0
 23 40  1  6  0  0  0
 24 41  1  1  0  0  0
 25 42  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006677

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])C=C(C=O)[C@@]([H])(C[C@]3([H])C4=C(CC[C@]4(C)CC[C@@]23C)C(C)C)OC(C)=O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,12,14,18-21,23-25,30-32H,6-9,11,13H2,1-5H3/t18-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1

> <INCHI_KEY>
SEBFACPAABUJNW-JGSLRZJPSA-N

> <FORMULA>
C27H40O8

> <MOLECULAR_WEIGHT>
492.609

> <EXACT_MASS>
492.272318248

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.42636487469827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,5aR,6S,9R,10aR)-8-formyl-3a,5a-dimethyl-1-(propan-2-yl)-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.745201015999999

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.40306463554909

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.245759001804078

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580879352097

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
128.50149999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,5aR,6S,9R,10aR)-8-formyl-1-isopropyl-3a,5a-dimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,4H,5H,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       6.548  -3.074   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.975  -2.368   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.742  -5.009   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.734   3.187   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.096   3.600   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.314   0.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.242   1.588   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.066   3.372   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.529   3.462   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.012   1.514   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.728  -0.599   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.363  -0.717   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.510   5.691   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.465  -1.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.060  -3.502   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.013  -0.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.873  -0.493   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.373   0.799   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.143   7.187   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.232  -0.966   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.176   2.493   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.911   0.709   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.664   7.616   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.553   6.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.920   5.055   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.757   1.996   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.682   2.175   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.453  -2.254   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.524  -3.024   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.255   8.252   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.297   9.112   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.074   6.980   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.399   4.625   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.915  -2.473   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.808   3.989   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       1.834   0.774   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.776   8.682   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.213  -1.499   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.543   0.998   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.031   6.121   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.185   8.046   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.441   5.485   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7   17                                                       
CONECT    7    6   26                                                       
CONECT    8    9   26                                                       
CONECT    9    8   27                                                       
CONECT   10   16   21                                                       
CONECT   11   18   20                                                       
CONECT   12   16   28                                                       
CONECT   13   19   33                                                       
CONECT   14    1    2   17                                                  
CONECT   15    3   29   34                                                  
CONECT   16   10   12   20                                                  
CONECT   17    6   14   22                                                  
CONECT   18   11   22   27   36                                             
CONECT   19   13   23   30   37                                             
CONECT   20   11   16   34   38                                             
CONECT   21   10   27   35   39                                             
CONECT   22   17   18   26                                                  
CONECT   23   19   24   31   40                                             
CONECT   24   23   25   32   41                                             
CONECT   25   24   33   35   42                                             
CONECT   26    4    7    8   22                                             
CONECT   27    5    9   18   21                                             
CONECT   28   12                                                            
CONECT   29   15                                                            
CONECT   30   19                                                            
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   13   25                                                       
CONECT   34   15   20                                                       
CONECT   35   21   25                                                       
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₄₀O₈

Average Mass

492.609

Monoisotopic Mass

492.272318248

IUPAC Name

(3aR,5aR,6S,9R,10aR)-8-formyl-3a,5a-dimethyl-1-(propan-2-yl)-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

Traditional Name

(3aR,5aR,6S,9R,10aR)-8-formyl-1-isopropyl-3a,5a-dimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,4H,5H,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])C=C(C=O)[C@@]([H])(C[C@]3([H])C4=C(CC[C@]4(C)CC[C@@]23C)C(C)C)OC(C)=O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C27H40O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,12,14,18-21,23-25,30-32H,6-9,11,13H2,1-5H3/t18-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1

InChI Key

SEBFACPAABUJNW-JGSLRZJPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	1.75	ALOGPS
logP	1.75	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.5 m³·mol⁻¹	ChemAxon
Polarizability	52.43 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	3	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15886639

PDB ID

Not Available

ChEBI ID

168778

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Erinacine P (MMDBc0006677)

MOL for #<Metabolite:0x00007f66be266db8>

3D MOL for #<Metabolite:0x00007f66be266db8>

3D SDF for #<Metabolite:0x00007f66be266db8>

3D-SDF for #<Metabolite:0x00007f66be266db8>

PDB for #<Metabolite:0x00007f66be266db8>

3D PDB for #<Metabolite:0x00007f66be266db8>

SMILES for #<Metabolite:0x00007f66be266db8>

INCHI for #<Metabolite:0x00007f66be266db8>

Structure for #<Metabolite:0x00007f66be266db8>

3D Structure for #<Metabolite:0x00007f66be266db8>