Summary

IMPPAT Phytochemical identifier: IMPHY005143

Phytochemical name: Villosin

Synonymous chemical names:
labda-8171113-trien-1516-olide, villosin

External chemical identifiers:
CID:16733738, ChEMBL:CHEMBL1099266, ZINC:ZINC000049112458, MolPort-035-705-912

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Chemical structure information

SMILES:
C=C1CC[C@@H]2[C@]([C@H]1/C=C/C1=CCOC1=O)(C)CCCC2(C)C

InChI:
InChI=1S/C20H28O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7-8,10,16-17H,1,5-6,9,11-13H2,2-4H3/b8-7+/t16-,17-,20+/m0/s1

InChIKey:
HVTQZHAAIRBKHO-YSLAMIOMSA-N

DeepSMILES:
C=CCC[C@@H][C@][C@H]6/C=C/C=CCOC5=O)))))))))C)CCCC6C)C

Functional groups:
C/C=C/C1=CCOC1=O, C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1C=CC1=CCOC1=O

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCOC1O

Scaffold Graph level:
CC1CCCC1CCC1C(C)CCC2CCCCC21

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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: Diterpenoids

NP Classifier Class: Labdane diterpenoids, Norlabdane diterpenoids

NP-Likeness score: 3.645

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Chemical structure download