Summary

IMPPAT Phytochemical identifier: IMPHY007005

Phytochemical name: Marrubiin

Synonymous chemical names:
marrubiin

External chemical identifiers:
CID:73401, ChEMBL:CHEMBL1999372, ChEBI:6696, ZINC:ZINC000003881918, FDASRS:AP086P88M4, SureChEMBL:SCHEMBL2784576, MolPort-003-804-189

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Chemical structure information

SMILES:
C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@]([C@@]1(O)CCc1cocc1)(C)CCC3)C

InChI:
InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1

InChIKey:
HQLLRHCTVDVUJB-OBHOOXMTSA-N

DeepSMILES:
C[C@@H]C[C@H]OC=O)[C@@][C@H]5[C@][C@@]9O)CCccocc5))))))))C)CCC6)))))C

Functional groups:
CC(=O)OC, CO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC(CCc3ccoc3)C3CCCC1C23

Scaffold Graph/Node level:
OC1OC2CCC(CCC3CCOC3)C3CCCC1C23

Scaffold Graph level:
CC1CC2CCC(CCC3CCCC3)C3CCCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.2

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Chemical structure download