Summary

IMPPAT Phytochemical identifier: IMPHY002176

Phytochemical name: [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Synonymous chemical names:
aphanamixin

External chemical identifiers:
CID:101297623

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@H]2[C@@H]1C[C@@H](O[C@@H]1O)[C@H]1OC1(C)C)C)C

InChI:
InChI=1S/C32H50O5/c1-18(33)35-25-13-14-30(6)21-12-16-31(7)20(19-17-23(36-27(19)34)26-29(4,5)37-26)11-15-32(31,8)22(21)9-10-24(30)28(25,2)3/h9,19-21,23-27,34H,10-17H2,1-8H3/t19-,20-,21-,23+,24-,25-,26+,27-,30+,31-,32+/m0/s1

InChIKey:
LZXAHLRMHMCWBP-AATQOXDYSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@@][C@]6C)CC[C@H]5[C@@H]C[C@@H]O[C@@H]5O)))[C@H]OC3C)C)))))))))))C)))))))))C

Functional groups:
CC(=O)OC, CC1(C)O[C@@H]1C, CC=C(C)C, C[C@@H](O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3C2CCC3C2COC(C3CO3)C2)C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C(C3COC(C4CO4)C3)CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C(C3CCC(C4CC4)C3)CCC21

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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: Triterpenoids

NP Classifier Class: Apotirucallane triterpenoids, Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.487

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Chemical structure download