Summary

IMPPAT Phytochemical identifier: IMPHY007163

Phytochemical name: (1R,2R,6S,9S,10S)-1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradecane-4,13-dione

Synonymous chemical names:
psilostachyin c

External chemical identifiers:
CID:5320769, ZINC:ZINC000033833415

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Chemical structure information

SMILES:
O=C1CC[C@@H]2[C@](O1)(C)[C@@H]1OC(=O)C(=C)[C@@H]1CC[C@@H]2C

InChI:
InChI=1S/C15H20O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10-,11-,13+,15+/m0/s1

InChIKey:
FZYIWDQVFMUXPW-OEAYZANCSA-N

DeepSMILES:
O=CCC[C@@H][C@]O6)C)[C@@H]OC=O)C=C)[C@@H]5CC[C@@H]%10C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC1CCC(=O)OC12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC1CCC(O)OC12

Scaffold Graph level:
CC1CCC2CCCC3C(C)C(C)CC3C2C1

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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: Guaiane sesquiterpenoids

NP-Likeness score: 3.337

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Chemical structure download