Mrv0541 02241223392D          

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M  END
> <DATABASE_ID>
FDB004078

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(CC2C(CC3=CC(C(CO)C(O)C4=CC=C(O)C(OC)=C4)=C(O)C(OC)=C3)COC2=O)=CC2=C1OC(C2CO)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O13/c1-48-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-20(13-34(50-3)37(26)46)9-24-19-52-40(47)25(24)10-21-12-27-29(18-42)38(53-39(27)35(14-21)51-4)23-6-8-31(44)33(16-23)49-2/h5-8,11-16,24-25,28-29,36,38,41-46H,9-10,17-19H2,1-4H3

> <INCHI_KEY>
YUHXLTKARLJXBV-UHFFFAOYSA-N

> <FORMULA>
C40H44O13

> <MOLECULAR_WEIGHT>
732.7696

> <EXACT_MASS>
732.278191494

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
78.47374102486347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.584585584333335

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.989038417345165

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499823039437072

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7104756162002

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999996

> <JCHEM_REFRACTIVITY>
193.05399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004078

> <GENERIC_NAME>
Arctignan D

$$$$