Mrv0541 05061311172D
28 30 0 0 0 0 999 V2000
0.7145 11.1375 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
0.0000 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 10.7250 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 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 9.9000 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
2.8579 3.3000 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
1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 9.4875 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
2.1434 7.0125 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
2.1434 6.1875 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
2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 8.6625 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 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 1 1 0 0 0 0
5 2 2 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 4 2 0 0 0 0
9 5 1 0 0 0 0
10 6 2 0 0 0 0
13 7 2 0 0 0 0
13 8 1 0 0 0 0
14 9 2 0 0 0 0
14 10 1 0 0 0 0
15 11 2 0 0 0 0
15 12 1 0 0 0 0
16 11 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
19 18 1 0 0 0 0
20 13 1 0 0 0 0
21 14 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
24 18 1 0 0 0 0
25 20 2 0 0 0 0
26 21 2 0 0 0 0
27 12 1 0 0 0 0
27 20 1 0 0 0 0
28 19 1 0 0 0 0
28 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019262
> <DATABASE_NAME>
foodb
> <SMILES>
OC1C=C(COC(=O)C2=CC=CC=C2)C(O)C(OC(=O)C2=CC=CC=C2)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c22-16-11-15(12-27-20(25)13-7-3-1-4-8-13)17(23)19(18(16)24)28-21(26)14-9-5-2-6-10-14/h1-11,16-19,22-24H,12H2
> <INCHI_KEY>
ZOJARMGZFXZIBH-UHFFFAOYSA-N
> <FORMULA>
C21H20O7
> <MOLECULAR_WEIGHT>
384.3793
> <EXACT_MASS>
384.120902994
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
38.91435713749755
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[5-(benzoyloxy)-3,4,6-trihydroxycyclohex-1-en-1-yl]methyl benzoate
> <ALOGPS_LOGP>
1.51
> <JCHEM_LOGP>
1.9590657176666668
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.60901500056832
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.834458979930648
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3615889408357607
> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999
> <JCHEM_REFRACTIVITY>
99.86929999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.15e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[5-(benzoyloxy)-3,4,6-trihydroxycyclohex-1-en-1-yl]methyl benzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019262
> <GENERIC_NAME>
Piperenol A
$$$$