Summary

IMPPAT Phytochemical identifier: IMPHY004888

Phytochemical name: (14R,16R)-4'-(dichloromethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol

Synonymous chemical names:
abamagenin

External chemical identifiers:
CID:5315111

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Chemical structure information

SMILES:
O[C@H]1C[C@@H](O)C2(C(=CCC3C2CCC2(C3CC3C2C(C)C2(O3)OCC(C(C2)C(Cl)Cl)C)C)C1)C

InChI:
InChI=1S/C28H42Cl2O4/c1-14-13-33-28(12-19(14)25(29)30)15(2)24-22(34-28)11-21-18-6-5-16-9-17(31)10-23(32)27(16,4)20(18)7-8-26(21,24)3/h5,14-15,17-25,31-32H,6-13H2,1-4H3/t14?,15?,17-,18?,19?,20?,21?,22?,23-,24?,26?,27?,28?/m1/s1

InChIKey:
CHKSBIWGMUSRLX-FKZRLAFPSA-N

DeepSMILES:
O[C@H]C[C@@H]O)CC=CCCC6CCCC6CCC5CC)CO5)OCCCC6)CCl)Cl)))C))))))))))C))))))))C6))C

Functional groups:
CC=C(C)C, CCl, CO, COC(C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph level:
C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 3.325

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Chemical structure download