MiMeDB: Showing metabocard for PP-V (MMDBc0010628)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:44:35 UTC

Update Date

2022-08-31 06:32:00 UTC

Metabolite ID

MMDBc0010628

Metabolite Identification

Common Name

PP-V

Description

PP-V belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on PP-V.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104442D          

 32 34  0  0  1  0            999 V2000
   -5.2278   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -5.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -6.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -4.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222   -2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391   -4.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -3.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -6.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -2.4834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7870   -5.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -0.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -7.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -6.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -3.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790   -5.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -7.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  2  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  6  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  2  0  0  0  0
 18 25  1  4  0  0  0
 26 19  2  0  0  0  0
 27 19  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  2  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31  9  1  0  0  0  0
 32 10  1  0  0  0  0
M  END


  Mrv1652305152104442D          

 32 34  0  0  1  0            999 V2000
   -5.2278   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -5.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -6.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -4.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222   -2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391   -4.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -3.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -6.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -2.4834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7870   -5.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -0.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -7.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -6.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -3.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790   -5.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -7.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  2  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  6  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  2  0  0  0  0
 18 25  1  4  0  0  0
 26 19  2  0  0  0  0
 27 19  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  2  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31  9  1  0  0  0  0
 32 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010628

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(/[H])C1=NC=C2C(C=C3C(=C(O)CCCCCCC)C(=O)O[C@@]3(C)C2=O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO6/c1-3-4-5-6-7-8-18(25)20-17-12-14-11-15(9-10-19(26)27)24-13-16(14)21(28)23(17,2)30-22(20)29/h9-13,25H,3-8H2,1-2H3,(H,26,27)/b10-9-,20-18?/t23-/m1/s1

> <INCHI_KEY>
TYLCHVKPMJNALF-OYAKOLDKSA-N

> <FORMULA>
C23H25NO6

> <MOLECULAR_WEIGHT>
411.454

> <EXACT_MASS>
411.168187529

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.62081627534303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-[(9aR)-3-(1-hydroxyoctylidene)-9a-methyl-2,9-dioxo-2H,3H,9H,9aH-furo[3,2-g]isoquinolin-6-yl]prop-2-enoic acid

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.0428324799276822

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.858465865634193

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8335753977272335

> <JCHEM_PKA_STRONGEST_BASIC>
3.939611768514385

> <JCHEM_POLAR_SURFACE_AREA>
113.79

> <JCHEM_REFRACTIVITY>
112.65259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[(9aR)-3-(1-hydroxyoctylidene)-9a-methyl-2,9-dioxofuro[3,2-g]isoquinolin-6-yl]prop-2-enoic acid

> <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      -9.759  -2.784   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.110  -4.797   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.425  -2.014   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.091  -2.784   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.757  -2.014   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.424  -2.784   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.090  -2.014   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.756  -2.784   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.068 -10.678   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.592 -12.143   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.513  -8.069   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.041  -5.460   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.500  -8.709   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.517  -6.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.037  -9.534   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.024  -7.245   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.072  -4.316   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.423  -2.014   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.915 -12.463   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.911  -2.784   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.054  -6.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.318  -2.158   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.578  -4.636   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.469  -9.854   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -0.423  -0.474   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.390 -13.928   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.945 -11.318   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.560  -6.421   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.638  -0.651   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.348  -3.302   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      -2.574 -10.358   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.622 -13.287   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   23                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   18                                                       
CONECT    9   10   15   31                                                  
CONECT   10    9   19   32                                                  
CONECT   11   14   15                                                       
CONECT   12   14   17                                                       
CONECT   13   16   24                                                       
CONECT   14   11   12   16                                                  
CONECT   15    9   11   24                                                  
CONECT   16   13   14   21                                                  
CONECT   17   12   20   23                                                  
CONECT   18    8   20   25                                                  
CONECT   19   10   26   27                                                  
CONECT   20   17   18   22                                                  
CONECT   21   16   23   28                                                  
CONECT   22   20   29   30                                                  
CONECT   23    2   17   21   30                                             
CONECT   24   13   15                                                       
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   19                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   22   23                                                       
CONECT   31    9                                                            
CONECT   32   10                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

Synonyms

Not Available

Molecular Formula

C₂₃H₂₅NO₆

Average Mass

411.454

Monoisotopic Mass

411.168187529

IUPAC Name

(2Z)-3-[(9aR)-3-(1-hydroxyoctylidene)-9a-methyl-2,9-dioxo-2H,3H,9H,9aH-furo[3,2-g]isoquinolin-6-yl]prop-2-enoic acid

Traditional Name

(2Z)-3-[(9aR)-3-(1-hydroxyoctylidene)-9a-methyl-2,9-dioxofuro[3,2-g]isoquinolin-6-yl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])C1=NC=C2C(C=C3C(=C(O)CCCCCCC)C(=O)O[C@@]3(C)C2=O)=C1)C(O)=O

InChI Identifier

InChI=1S/C23H25NO6/c1-3-4-5-6-7-8-18(25)20-17-12-14-11-15(9-10-19(26)27)24-13-16(14)21(28)23(17,2)30-22(20)29/h9-13,25H,3-8H2,1-2H3,(H,26,27)/b10-9-,20-18?/t23-/m1/s1

InChI Key

TYLCHVKPMJNALF-OYAKOLDKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Alpha-acyloxy ketone
Pyridine
Gamma butyrolactone
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Enol
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	3.46	ALOGPS
logP	3.04	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	3.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.79 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	112.65 m³·mol⁻¹	ChemAxon
Polarizability	44.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

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	Ascomycota	1	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

C00029742

Chemspider ID

78437471

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136717526

PDB ID

Not Available

ChEBI ID

Not Available

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 PP-V (MMDBc0010628)

MOL for #<Metabolite:0x00007fecfd350f38>

3D MOL for #<Metabolite:0x00007fecfd350f38>

3D SDF for #<Metabolite:0x00007fecfd350f38>

3D-SDF for #<Metabolite:0x00007fecfd350f38>

PDB for #<Metabolite:0x00007fecfd350f38>

3D PDB for #<Metabolite:0x00007fecfd350f38>

SMILES for #<Metabolite:0x00007fecfd350f38>

INCHI for #<Metabolite:0x00007fecfd350f38>

Structure for #<Metabolite:0x00007fecfd350f38>

3D Structure for #<Metabolite:0x00007fecfd350f38>