Summary

IMPPAT Phytochemical identifier: IMPHY014172

Phytochemical name: (1S,3R,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

Synonymous chemical names:
argentatin a

External chemical identifiers:
CID:10434965

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Chemical structure information

SMILES:
O[C@H]1C[C@@]2([C@]([C@H]1C1(C)CCC(O1)C(O)(C)C)(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C

InChI:
InChI=1S/C30H48O4/c1-24(2)19-8-9-20-27(6)16-18(31)23(28(7)12-11-22(34-28)25(3,4)33)26(27,5)14-15-30(20)17-29(19,30)13-10-21(24)32/h18-20,22-23,31,33H,8-17H2,1-7H3/t18-,19-,20-,22?,23-,26+,27-,28?,29+,30-/m0/s1

InChIKey:
RBRKRLQNZMJOLD-BWHBNEHYSA-N

DeepSMILES:
O[C@H]C[C@@][C@][C@H]5CC)CCCO5)CO)C)C)))))))C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C

Functional groups:
CC(C)=O, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC23CC24CCC2C(C5CCCO5)CCC2C4CCC3C1

Scaffold Graph/Node level:
OC1CCC23CC24CCC2C(C5CCCO5)CCC2C4CCC3C1

Scaffold Graph level:
CC1CCC23CC24CCC2C(C5CCCC5)CCC2C4CCC3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 3.439

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Chemical structure download