Mrv1652304282204382D          

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M  END
> <DATABASE_ID>
NP0057107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)=C(OC)C(OC)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O16/c1-39-13-6-4-12(5-7-13)14-11-42-15-8-16(26(40-2)27(41-3)19(15)20(14)33)43-30-25(38)28(22(35)18(10-32)45-30)46-29-24(37)23(36)21(34)17(9-31)44-29/h4-8,11,17-18,21-25,28-32,34-38H,9-10H2,1-3H3/t17-,18-,21-,22-,23+,24-,25-,28+,29+,30-/m1/s1

> <INCHI_KEY>
VNYUFHOFVFSLGN-PGNIFTOHSA-N

> <FORMULA>
C30H36O16

> <MOLECULAR_WEIGHT>
652.602

> <EXACT_MASS>
652.200335079

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.05862238650217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-1.477914503000002

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.452844549445128

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.934204534077114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565339608

> <JCHEM_POLAR_SURFACE_AREA>
232.51999999999998

> <JCHEM_REFRACTIVITY>
151.66840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0057107

> <GENERIC_NAME>
5-Methoxyafrormosin 7-O-laminaribioside

$$$$