Summary

IMPPAT Phytochemical identifier: IMPHY013610

Phytochemical name: (1S,4R,5R,10S,12S,13S,16R,21R)-8-(3-hydroxy-3-methylbutan-2-yl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-one

Synonymous chemical names:
argentatin b

External chemical identifiers:
CID:101306916

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Chemical structure information

SMILES:
CC1CC(O[C@@H]2[C@H]1[C@@]1(C)CC[C@@]34[C@H]([C@@]1(C2)C)CC[C@@H]1[C@]4(C3)CCC(=O)C1(C)C)C(C(O)(C)C)C

InChI:
InChI=1S/C31H50O3/c1-18-15-20(19(2)27(5,6)33)34-21-16-29(8)23-10-9-22-26(3,4)24(32)11-12-30(22)17-31(23,30)14-13-28(29,7)25(18)21/h18-23,25,33H,9-17H2,1-8H3/t18?,19?,20?,21-,22-,23-,25-,28+,29-,30+,31-/m0/s1

InChIKey:
SQLXYSZANCFDKJ-FBPSCELASA-N

DeepSMILES:
CCCCO[C@@H][C@H]6[C@@]C)CC[C@][C@H][C@@]6C9)C))CC[C@@H][C@]6C7)CCC=O)C6C)C)))))))))))))))))CCO)C)C))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC23CC24CCC2C5CCCOC5CC2C4CCC3C1

Scaffold Graph/Node level:
OC1CCC23CC24CCC2C5CCCOC5CC2C4CCC3C1

Scaffold Graph level:
CC1CCC23CC24CCC2C5CCCCC5CC2C4CCC3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Cycloartanols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 3.077

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Chemical structure download