Summary

IMPPAT Phytochemical identifier: IMPHY000124

Phytochemical name: Marrubenol

Synonymous chemical names:
marrubenol

External chemical identifiers:
CID:10449689, ChEMBL:CHEMBL389065, ZINC:ZINC000028648780, SureChEMBL:SCHEMBL4450048

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Chemical structure information

SMILES:
OC[C@@]1(C)CCC[C@]2([C@H]1[C@H](O)C[C@H]([C@]2(O)CCc1cocc1)C)C

InChI:
InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1

InChIKey:
NZMHIKFTAXRIDL-FQFOHHTNSA-N

DeepSMILES:
OC[C@@]C)CCC[C@][C@H]6[C@H]O)C[C@H][C@]6O)CCccocc5))))))))C)))))C

Functional groups:
CO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc(CCC2CCCC3CCCCC32)co1

Scaffold Graph/Node level:
C1CCC2C(C1)CCCC2CCC1CCOC1

Scaffold Graph level:
C1CCC(CCC2CCCC3CCCCC32)C1

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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

NP-Likeness score: 3.121

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Chemical structure download