Summary

IMPPAT Phytochemical identifier: IMPHY010230

Phytochemical name: epi-Tulipinolide diepoxide

Synonymous chemical names:
epitulipinolide diepoxide

External chemical identifiers:
CID:442311, ChEBI:10553, ZINC:ZINC000004098200

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2CC[C@@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C

InChI:
InChI=1S/C17H22O6/c1-8-12-10(20-9(2)18)7-17(4)11(22-17)5-6-16(3)14(23-16)13(12)21-15(8)19/h10-14H,1,5-7H2,2-4H3/t10-,11-,12-,13+,14-,16-,17-/m1/s1

InChIKey:
WVJZWGBZQIZLSZ-KLGRDHRDSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@]C)O[C@@H]3CC[C@@][C@@H][C@@H][C@@H]%11C=C)C=O)O5)))))O3))C

Functional groups:
C=C1CCOC1=O, CC(=O)OC, C[C@@]1(C)O[C@@H]1C, C[C@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC1OC1CCC1OC12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCC1OC1CCC1OC12

Scaffold Graph level:
CC1CC2C3CC3CCC3CC3CCC2C1C

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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: 3.583

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Chemical structure download