Mrv0541 05061312202D          

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M  END
> <DATABASE_ID>
CHEM034159

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC(OCCC3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+

> <INCHI_KEY>
FNMHEHXNBNCPCI-QPJJXVBHSA-N

> <FORMULA>
C29H36O15

> <MOLECULAR_WEIGHT>
624.5871

> <EXACT_MASS>
624.205420482

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
61.44921503393915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.8194253603333341

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643128025881985

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010202864848798

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6559601056599815

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
148.40310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isoacteoside

> <CAS>
61303-13-7

$$$$