Summary

IMPPAT Phytochemical identifier: IMPHY017820

Phytochemical name: vulgarol A

Synonymous chemical names:
vulgarol a

External chemical identifiers:
CID:91746444

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Chemical structure information

SMILES:
OC/C=C(/CC[C@@H]1[C@@](C)(O)CCC2[C@@]1(C)CCCC2(C)C)C

InChI:
InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16?,17-,19+,20-/m0/s1

InChIKey:
LEOHDQKUMQKLMP-FFIUSHDYSA-N

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

Functional groups:
C/C=C(/C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids, Norlabdane diterpenoids

NP-Likeness score: 3.192

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Chemical structure download