Mrv0541 05061307382D
32 34 0 0 0 0 999 V2000
-5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 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
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 C 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
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 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
-5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 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
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 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
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 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
-3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 O 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
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
12 11 2 0 0 0 0
16 1 1 0 0 0 0
16 2 1 0 0 0 0
16 7 2 0 0 0 0
17 3 1 0 0 0 0
17 4 1 0 0 0 0
17 8 2 0 0 0 0
18 13 1 0 0 0 0
18 15 1 0 0 0 0
19 11 1 0 0 0 0
19 18 1 0 0 0 0
20 9 1 0 0 0 0
21 10 1 0 0 0 0
22 13 1 0 0 0 0
23 12 1 0 0 0 0
23 20 2 0 0 0 0
24 14 2 0 0 0 0
24 21 1 0 0 0 0
25 14 1 0 0 0 0
25 22 2 0 0 0 0
26 19 2 0 0 0 0
26 20 1 0 0 0 0
27 21 2 0 0 0 0
27 22 1 0 0 0 0
28 23 1 0 0 0 0
29 26 1 0 0 0 0
30 5 1 0 0 0 0
30 24 1 0 0 0 0
31 6 1 0 0 0 0
31 27 1 0 0 0 0
32 15 1 0 0 0 0
32 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012477
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC2=C(CC(CO2)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C(OC)=C1CC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C27H34O5/c1-16(2)7-9-20-23(28)12-11-19(26(20)29)18-13-22-25(32-15-18)14-24(30-5)21(27(22)31-6)10-8-17(3)4/h7-8,11-12,14,18,28-29H,9-10,13,15H2,1-6H3
> <INCHI_KEY>
GDAAEAXMNLVRCZ-UHFFFAOYSA-N
> <FORMULA>
C27H34O5
> <MOLECULAR_WEIGHT>
438.5559
> <EXACT_MASS>
438.240624198
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
50.27538956469333
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol
> <ALOGPS_LOGP>
5.31
> <JCHEM_LOGP>
6.333469344666667
> <ALOGPS_LOGS>
-5.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.664505061561455
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.318991034720215
> <JCHEM_PKA_STRONGEST_BASIC>
-4.380578615777177
> <JCHEM_POLAR_SURFACE_AREA>
68.15
> <JCHEM_REFRACTIVITY>
130.37219999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.04e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
licorisoflavan A
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012477
> <GENERIC_NAME>
Licorisoflavan A
$$$$