Summary

IMPPAT Phytochemical identifier: IMPHY002637

Phytochemical name: Hysterin

Synonymous chemical names:
hysterin

External chemical identifiers:
CID:14165782, ZINC:ZINC000169651224

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Chemical structure information

SMILES:
OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CC[C@@H]3OC(=O)C)C)OC(=O)C2=C

InChI:
InChI=1S/C17H24O5/c1-9-12-5-4-11(8-18)13-6-7-14(21-10(2)19)17(13,3)15(12)22-16(9)20/h11-15,18H,1,4-8H2,2-3H3/t11-,12+,13+,14+,15-,17+/m1/s1

InChIKey:
PZYPCUKIIHXLCC-TXYIGXEZSA-N

DeepSMILES:
OC[C@H]CC[C@@H][C@H][C@][C@H]7CC[C@@H]5OC=O)C)))))))C))OC=O)C5=C

Functional groups:
C=C1CCOC1=O, CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC1CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2C3CCCC3CCCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCCC2C1C

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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: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.152

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Chemical structure download