Mrv0541 02241223252D
44 48 0 0 1 0 999 V2000
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
3 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
13 12 1 6 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 6 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
22 28 1 0 0 0 0
15 29 1 0 0 0 0
29 30 1 1 0 0 0
29 31 1 0 0 0 0
31 32 1 6 0 0 0
31 33 1 0 0 0 0
13 33 1 0 0 0 0
33 34 1 1 0 0 0
11 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
42 43 1 0 0 0 0
36 43 1 0 0 0 0
43 44 2 0 0 0 0
10 44 1 0 0 0 0
M CHG 1 44 1
M END
> <DATABASE_ID>
MMDBc0033699
> <DATABASE_NAME>
MIME
> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1
> <INCHI_IDENTIFIER>
InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25-,27-,28+,29-,31-/m1/s1
> <INCHI_KEY>
MFHMTMFSFNMTFQ-GVFKUQRYSA-O
> <FORMULA>
C31H29O13
> <MOLECULAR_WEIGHT>
609.5542
> <EXACT_MASS>
609.160816014
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
60.17959131510813
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
2.87
> <JCHEM_LOGP>
3.832399999999999
> <ALOGPS_LOGS>
-4.35
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.533269399262139
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.395094237888901
> <JCHEM_PKA_STRONGEST_BASIC>
-3.64911035489539
> <JCHEM_POLAR_SURFACE_AREA>
208.73999999999995
> <JCHEM_REFRACTIVITY>
162.28840000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.88e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$