Mrv0541 02241215242D          

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M  END
> <DATABASE_ID>
CHEM031343

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)CCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H82O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28,7)23-34(56)60/h8-9,11-13,29-35,37-45,47-49,57-60,62-67H,10,14-25H2,1-7H3,(H,68,69)

> <INCHI_KEY>
GDOFBGFEZUPKAG-UHFFFAOYSA-N

> <FORMULA>
C56H82O21

> <MOLECULAR_WEIGHT>
1091.2377

> <EXACT_MASS>
1090.534859686

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
115.5433836821224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(4-hydroxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.9213610350000003

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.503684665174013

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5941200841492082

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621636050602

> <JCHEM_POLAR_SURFACE_AREA>
338.35

> <JCHEM_REFRACTIVITY>
266.7580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(4-hydroxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tragopogonsaponin G

> <CAS>
134361-69-6

> <SYNONYMS>
Tragopogonsaponin I

$$$$