Summary

IMPPAT Phytochemical identifier: IMPHY013251

Phytochemical name: Isoodolide

Synonymous chemical names:
isoodolide

External chemical identifiers:
CID:15226632, ZINC:ZINC000238750042

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Chemical structure information

SMILES:
CC1=C[C@@]23C[C@H]1CC[C@H]3[C@@]13[C@H](CC2)[C@@](C)(CCC1)C(=O)OC3

InChI:
InChI=1S/C20H28O2/c1-13-10-19-9-6-15-18(2)7-3-8-20(15,12-22-17(18)21)16(19)5-4-14(13)11-19/h10,14-16H,3-9,11-12H2,1-2H3/t14-,15-,16-,18-,19-,20+/m1/s1

InChIKey:
LZYWCFJWIAXXKP-NGIBWZRKSA-N

DeepSMILES:
CC=C[C@]C[C@H]5CC[C@H]6[C@@][C@H]CC%10))[C@@]C)CCC6)))C=O)OC6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC23CCCC1C2CCC12C=CC(CCC13)C2

Scaffold Graph/Node level:
OC1OCC23CCCC1C2CCC12CCC(CCC13)C2

Scaffold Graph level:
CC1CCC23CCCC1C2CCC12CCC(CCC13)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Kaurane and Phyllocladane diterpenoids

NP-Likeness score: 3.189

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Chemical structure download