Mrv0541 02241215222D          

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M  END
> <DATABASE_ID>
FDB013730

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)NC1C(O)C(O)C(CO)OC1OC1CCC2(C)C(CCC3C(C)=CCC(C(C)=C)C3(C)CCC(O)=O)C(=C)CCC2C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H61NO8/c1-21(2)25-12-10-22(3)26(37(25,8)19-17-31(42)43)13-14-27-23(4)11-15-29-36(6,7)30(16-18-38(27,29)9)47-35-32(39-24(5)41)34(45)33(44)28(20-40)46-35/h10,25-30,32-35,40,44-45H,1,4,11-20H2,2-3,5-9H3,(H,39,41)(H,42,43)

> <INCHI_KEY>
DPUBTAIUQYXFDA-UHFFFAOYSA-N

> <FORMULA>
C38H61NO8

> <MOLECULAR_WEIGHT>
659.8928

> <EXACT_MASS>
659.439717933

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
74.29144852627061

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[2-(6-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)ethyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.689753048333332

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.498746542755356

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.616790437959815

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7817622361686108

> <JCHEM_POLAR_SURFACE_AREA>
145.55

> <JCHEM_REFRACTIVITY>
180.62440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[2-(6-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)ethyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013730

> <GENERIC_NAME>
Lansioside A

$$$$