Mrv0541 05061310242D
42 46 0 0 0 0 999 V2000
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 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 -0.4125 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
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 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
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 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
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 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
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 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 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 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
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 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
3.5724 -1.2375 0.0000 C 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
1.4289 0.0000 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
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 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
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 2 2 0 0 0 0
12 1 1 0 0 0 0
12 5 2 0 0 0 0
13 2 1 0 0 0 0
13 6 2 0 0 0 0
14 7 2 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
17 3 1 0 0 0 0
18 4 1 0 0 0 0
19 7 1 0 0 0 0
19 15 2 0 0 0 0
20 8 2 0 0 0 0
20 15 1 0 0 0 0
21 11 2 0 0 0 0
21 16 1 0 0 0 0
22 5 1 0 0 0 0
22 17 2 0 0 0 0
23 6 1 0 0 0 0
23 18 2 0 0 0 0
24 9 1 0 0 0 0
25 11 1 0 0 0 0
26 10 1 0 0 0 0
27 12 1 0 0 0 0
27 24 1 0 0 0 0
28 25 2 0 0 0 0
28 27 1 0 0 0 0
29 13 1 0 0 0 0
29 26 1 0 0 0 0
30 16 2 0 0 0 0
30 28 1 0 0 0 0
31 14 1 0 0 0 0
32 17 1 0 0 0 0
33 18 1 0 0 0 0
34 19 1 0 0 0 0
35 20 1 0 0 0 0
36 21 1 0 0 0 0
37 22 1 0 0 0 0
38 23 1 0 0 0 0
39 24 1 0 0 0 0
40 25 1 0 0 0 0
41 26 1 0 0 0 0
42 29 1 0 0 0 0
42 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017694
> <DATABASE_NAME>
foodb
> <SMILES>
OC(CC1=C(O)C=C(O)C=C1O)C(C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1OC(C(O)C2)C1=CC(O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2
> <INCHI_KEY>
AAOPKIFUFWCDQZ-UHFFFAOYSA-N
> <FORMULA>
C30H28O12
> <MOLECULAR_WEIGHT>
580.5361
> <EXACT_MASS>
580.15807636
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
56.056765864544204
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-8-[1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
> <ALOGPS_LOGP>
2.11
> <JCHEM_LOGP>
3.3702700359999995
> <ALOGPS_LOGS>
-3.79
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.195085276647141
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.7545455759857
> <JCHEM_PKA_STRONGEST_BASIC>
-5.171413906479295
> <JCHEM_POLAR_SURFACE_AREA>
231.75999999999996
> <JCHEM_REFRACTIVITY>
149.07950000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.41e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-8-[1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017694
> <GENERIC_NAME>
Gambiriin A1
$$$$