Summary

IMPPAT Phytochemical identifier: IMPHY000730

Phytochemical name: Zedoarol

Synonymous chemical names:
zedoarol

External chemical identifiers:
CID:46173920, ChEBI:81128, ZINC:ZINC000056874629

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Chemical structure information

SMILES:
C=C1Cc2occ(c2C(=O)[C@]2([C@H]1CC[C@@H]2C)O)C

InChI:
InChI=1S/C15H18O3/c1-8-6-12-13(9(2)7-18-12)14(16)15(17)10(3)4-5-11(8)15/h7,10-11,17H,1,4-6H2,2-3H3/t10-,11-,15-/m0/s1

InChIKey:
CKDRPCYJCDMPFO-PGUXBMHVSA-N

DeepSMILES:
C=CCcoccc5C=O)[C@][C@H]%10CC[C@@H]5C)))))O))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1Cc2occc2C(=O)C2CCCC12

Scaffold Graph/Node level:
CC1CC2OCCC2C(O)C2CCCC12

Scaffold Graph level:
CC1CC2CCCC2C(C)C2CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.887

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Chemical structure download