Mrv0541 02241212122D          

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M  END
> <DATABASE_ID>
CHEM023000

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C\C(O)=O)=CC=C1O\C(=C/C1=CC(OC)=C(O)C(=C1)C1=CC(\C=C\C(O)=O)=CC(OC)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c1-39-22-12-16(5-8-26(31)32)4-7-21(22)42-25(30(37)38)15-18-11-20(29(36)24(14-18)41-3)19-10-17(6-9-27(33)34)13-23(40-2)28(19)35/h4-15,35-36H,1-3H3,(H,31,32)(H,33,34)(H,37,38)/b8-5+,9-6+,25-15-

> <INCHI_KEY>
PIXLMMCJKULCET-VVYRROKUSA-N

> <FORMULA>
C30H26O12

> <MOLECULAR_WEIGHT>
578.5202

> <EXACT_MASS>
578.142426296

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
58.25348279677904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-(3-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-4-hydroxy-5-methoxyphenyl)-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.314042893

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.440627637367424

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.772609035480189

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4224948706302

> <JCHEM_POLAR_SURFACE_AREA>
189.28

> <JCHEM_REFRACTIVITY>
151.7786

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(3-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-4-hydroxy-5-methoxyphenyl)-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-8',5'-5''-Dehydrotriferulic acid

$$$$