Summary

IMPPAT Phytochemical identifier: IMPHY001358

Phytochemical name: Ilelatifol D

Synonymous chemical names:
ilelatifol d

External chemical identifiers:
CID:102572108

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@]1(C=C[C@H]4[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]4(C)C[C@@H](O)[C@@H](C1(C)C)O)OC3=O

InChI:
InChI=1S/C30H46O4/c1-17-8-12-29-15-14-28(7)27(6)11-9-20-25(3,4)23(32)19(31)16-26(20,5)21(27)10-13-30(28,34-24(29)33)22(29)18(17)2/h10,13,17-23,31-32H,8-9,11-12,14-16H2,1-7H3/t17-,18+,19-,20+,21-,22-,23+,26+,27-,28+,29+,30+/m1/s1

InChIKey:
MFKDWUVVBCMPAJ-QKVAXZNZSA-N

DeepSMILES:
C[C@@H]CC[C@@][C@@H][C@H]6C))[C@]C=C[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)C[C@@H]O)[C@@H]C6C)C))O))))))))))))OC5=O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC23C=CC4C5CCCCC5CCC4C2CCC12CCCCC23

Scaffold Graph/Node level:
OC1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23

Scaffold Graph level:
CC1CC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23

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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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.523

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Chemical structure download