Summary

IMPPAT Phytochemical identifier: IMPHY010492

Phytochemical name: Teucroxide

Synonymous chemical names:
teucroxide

External chemical identifiers:
CID:56776181, MolPort-019-936-758

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Chemical structure information

SMILES:
OC[C@@]12OC[C@@]32[C@H](O)C[C@H]([C@@]2(C3C[C@@H](C1)O)CC(OC2=O)c1ccoc1)C

InChI:
InChI=1S/C20H26O7/c1-11-4-16(23)20-10-26-18(20,9-21)6-13(22)5-15(20)19(11)7-14(27-17(19)24)12-2-3-25-8-12/h2-3,8,11,13-16,21-23H,4-7,9-10H2,1H3/t11-,13+,14?,15?,16-,18+,19-,20+/m1/s1

InChIKey:
PEEGIHKIWQFTKW-PWEDHXQCSA-N

DeepSMILES:
OC[C@]OC[C@]4[C@H]O)C[C@H][C@@]C6C[C@@H]C%12)O))))CCOC5=O)))cccoc5))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC12CCCC13COC1CCCC23

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC12CCCC13COC1CCCC23

Scaffold Graph level:
CC1CC(C2CCCC2)CC12CCCC13CCC1CCCC23

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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: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.247

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Chemical structure download