Mrv0541 02241210052D          

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M  END
> <DATABASE_ID>
FDB008428

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)(O)C(O)CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H74O16/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8,14-11-26(47)38(3,4)54)58-36-33(53)31(51)29(49)23(18-44)57-36)9-13-40(27,6)41(24,7)16-21(34(37)39)55-35-32(52)30(50)28(48)22(17-43)56-35/h19-36,43-54H,9-18H2,1-8H3

> <INCHI_KEY>
YFXPRCDUBFSHJY-UHFFFAOYSA-N

> <FORMULA>
C42H74O16

> <MOLECULAR_WEIGHT>
835.0274

> <EXACT_MASS>
834.49768632

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
90.36306825469417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-5,6-dihydroxy-6-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-1.4589370940000017

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.423154588032347

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.906164371746046

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0890859289024633

> <JCHEM_POLAR_SURFACE_AREA>
279.68

> <JCHEM_REFRACTIVITY>
206.00260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-5,6-dihydroxy-6-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008428

> <GENERIC_NAME>
Notoginsenoside J

$$$$