Mrv0541 05061312132D
34 38 0 0 0 0 999 V2000
-0.1014 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9606 -0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 -1.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 -0.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 3.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 3.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 4.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2577 -1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1034 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4604 3.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1014 4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8097 -2.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2673 4.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 4.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 2 0 0 0 0
7 3 1 0 0 0 0
8 4 2 0 0 0 0
15 1 2 0 0 0 0
15 2 1 0 0 0 0
15 9 1 0 0 0 0
16 3 2 0 0 0 0
16 4 1 0 0 0 0
17 10 2 0 0 0 0
17 11 1 0 0 0 0
18 5 2 0 0 0 0
18 6 1 0 0 0 0
19 7 2 0 0 0 0
19 8 1 0 0 0 0
20 10 1 0 0 0 0
20 12 2 0 0 0 0
21 11 2 0 0 0 0
21 12 1 0 0 0 0
22 13 2 0 0 0 0
22 14 1 0 0 0 0
23 9 2 0 0 0 0
24 13 1 0 0 0 0
24 23 1 0 0 0 0
25 14 2 0 0 0 0
26 16 1 0 0 0 0
26 23 1 0 0 0 0
27 17 1 0 0 0 0
27 26 1 0 0 0 0
28 24 2 0 0 0 0
28 25 1 0 0 0 0
28 27 1 0 0 0 0
29 18 1 0 0 0 0
30 19 1 0 0 0 0
31 20 1 0 0 0 0
32 21 1 0 0 0 0
33 22 1 0 0 0 0
34 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020730
> <DATABASE_NAME>
foodb
> <SMILES>
OC1=CC=C(\C=C2\C(C(C3=C2C=C(O)C=C3O)C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(17-10-20(31)12-21(32)11-17)26(23)16-3-7-19(30)8-4-16/h1-14,26-27,29-34H/b23-9+
> <INCHI_KEY>
NJFRRNXUFGQUEK-NUGSKGIGSA-N
> <FORMULA>
C28H22O6
> <MOLECULAR_WEIGHT>
454.4707
> <EXACT_MASS>
454.141638436
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
47.884702749781894
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1Z)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol
> <ALOGPS_LOGP>
4.09
> <JCHEM_LOGP>
5.682431151
> <ALOGPS_LOGS>
-5.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.181281496023235
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.752899280928736
> <JCHEM_PKA_STRONGEST_BASIC>
-5.464006624567497
> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001
> <JCHEM_REFRACTIVITY>
130.20639999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.51e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020730
> <GENERIC_NAME>
Ampelopsin D
$$$$