Summary

IMPPAT Phytochemical identifier: IMPHY013113

Phytochemical name: Orthosiphonol

Synonymous chemical names:
orthosiphonol

External chemical identifiers:
CID:12972110, ChEMBL:CHEMBL1813348, ZINC:ZINC000014774474

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Chemical structure information

SMILES:
COc1c(O)c(C(C)C)c(c2c1[C@@]1(C)CCCC([C@@H]1CC2=O)(C)C)O

InChI:
InChI=1S/C21H30O4/c1-11(2)14-17(23)15-12(22)10-13-20(3,4)8-7-9-21(13,5)16(15)19(25-6)18(14)24/h11,13,23-24H,7-10H2,1-6H3/t13-,21-/m0/s1

InChIKey:
DTHWSUAQUGVGLC-ZSEKCTLFSA-N

DeepSMILES:
COccO)cCC)C))ccc6[C@@]C)CCCC[C@@H]6CC%10=O))))C)C))))))))O

Functional groups:
cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2c2ccccc21

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

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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: Abietane diterpenoids

NP-Likeness score: 2.358

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Chemical structure download