Mrv0541 05061309472D          

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M  END
> <DATABASE_ID>
CHEM030982

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C(=O)C=C(O2)C2=CC=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+

> <INCHI_KEY>
WZAXZHIVHPRTIU-ONNFQVAWSA-N

> <FORMULA>
C38H40O18

> <MOLECULAR_WEIGHT>
784.7134

> <EXACT_MASS>
784.221464476

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
77.87557995504683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.8970807696666683

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.792499271753277

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.027206332450637

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6450256078950307

> <JCHEM_POLAR_SURFACE_AREA>
280.81999999999994

> <JCHEM_REFRACTIVITY>
190.93960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Spinosin B

> <CAS>
77690-92-7

$$$$