Mrv0541 02241208052D          

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M  END
> <DATABASE_ID>
FDB015372

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H88O24/c1-49(2)14-15-54(48(70)78-45-39(67)37(65)33(61)25(19-56)72-45)23(16-49)22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)59)75-46-40(68)42(34(62)26(20-57)73-46)77-47-41(69)43(35(63)27(21-58)74-47)76-44-38(66)36(64)32(60)24(18-55)71-44/h8,23-47,55-69H,9-21H2,1-7H3

> <INCHI_KEY>
YISNJOIRYOFUPG-UHFFFAOYSA-N

> <FORMULA>
C54H88O24

> <MOLECULAR_WEIGHT>
1121.2621

> <EXACT_MASS>
1120.566553744

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
117.35458832000748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-2.216552663999999

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.078293893532747

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.671342920752178

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552454141653588

> <JCHEM_POLAR_SURFACE_AREA>
394.36000000000007

> <JCHEM_REFRACTIVITY>
264.81110000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015372

> <GENERIC_NAME>
Araliasaponin IV

$$$$