Summary

IMPPAT Phytochemical identifier: IMPHY012980

Phytochemical name: Tirotundin

Synonymous chemical names:
tirotundin

External chemical identifiers:
CID:9975297, ChEMBL:CHEMBL464453, ZINC:ZINC000040393738, MolPort-039-052-526

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Chemical structure information

SMILES:
O=C(C(C)C)O[C@@H]1C[C@]2(C)CC[C@@](O2)([C@H](C[C@@H]2[C@@H]1C(=C)C(=O)O2)C)O

InChI:
InChI=1S/C19H28O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h10-11,13-15,22H,4,6-9H2,1-3,5H3/t11-,13+,14+,15-,18-,19+/m0/s1

InChIKey:
VKWNXJLVNFOOOS-QNIDSSLUSA-N

DeepSMILES:
O=CCC)C))O[C@@H]C[C@]C)CC[C@@]O5)[C@H]C[C@@H][C@@H]%10C=C)C=O)O5))))))C))O

Functional groups:
C=C1CCOC1=O, CC(=O)OC, C[C@@](C)(O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC3CCC(CCC12)O3

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCC(CCC21)O3

Scaffold Graph level:
CC1CC2CCC3CCC(CCC2C1C)C3

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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: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.188

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Chemical structure download