Mrv1652309072205592D          

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M  END
> <DATABASE_ID>
NP0243441

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1CC=C(C)C)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O11/c1-20(2)4-8-23-16-22(9-14-28(23)43-3)27-19-44-29-17-25(12-13-26(29)32(27)40)45-36-35(34(42)33(41)30(18-37)46-36)47-31(39)15-7-21-5-10-24(38)11-6-21/h4-7,9-17,19,30,33-38,41-42H,8,18H2,1-3H3/b15-7+/t30-,33-,34+,35-,36-/m1/s1

> <INCHI_KEY>
ZJTGUFCATXASHE-XLTJWZCXSA-N

> <FORMULA>
C36H36O11

> <MOLECULAR_WEIGHT>
644.673

> <EXACT_MASS>
644.225761979

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
68.02751987592173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-({3-[4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-4-oxo-4H-chromen-7-yl}oxy)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
5.067156069666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.695090793554485

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398348275452078

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092991449624

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
172.12010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-({3-[4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-4-oxochromen-7-yl}oxy)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0243441

> <GENERIC_NAME>
(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-({3-[4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-4-oxochromen-7-yl}oxy)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate

$$$$