Summary

IMPPAT Phytochemical identifier: IMPHY001168

Phytochemical name: Epoxymalabaricol

Synonymous chemical names:
epoxymalabaricol

External chemical identifiers:
CID:101981707

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Chemical structure information

SMILES:
O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]1[C@]1(C)CC[C@@H](O1)[C@]1(C)CCC(O1)C(O)(C)C)C)C

InChI:
InChI=1S/C30H50O4/c1-25(2)19-11-15-28(6)20(27(19,5)16-12-22(25)31)9-10-21(28)29(7)17-14-24(34-29)30(8)18-13-23(33-30)26(3,4)32/h19-21,23-24,32H,9-18H2,1-8H3/t19-,20+,21+,23?,24+,27-,28+,29-,30-/m0/s1

InChIKey:
IGBRCPFPYSIPQQ-LRZBMHKOSA-N

DeepSMILES:
O=CCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H]5[C@]C)CC[C@@H]O5)[C@]C)CCCO5)CO)C)C))))))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C(C4CCC(C5CCCO5)O4)CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C(C4CCC(C5CCCO5)O4)CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C(C4CCC(C5CCCC5)C4)CCC23)C1

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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: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.795

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Chemical structure download