Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004492

Phytochemical name: Racemosol

Synonymous chemical names:
racemosal, racemosol, Racemosol

External chemical identifiers:
CID:CID_624971, ChEMBL:CHEMBL1173076

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Chemical structure information

SMILES:
COc1ccc2c(c1O)CCc1c3C2CC(C)(C)Oc3c(c(c1)O)C

InChI:
InChI=1S/C21H24O4/c1-11-16(22)9-12-5-6-14-13(7-8-17(24-4)19(14)23)15-10-21(2,3)25-20(11)18(12)15/h7-9,15,22-23H,5-6,10H2,1-4H3

InChIKey:
PXUNBQVWLWLIHU-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))CCccC7CCC)C)Oc6ccc%10)O))C

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCc1cccc3c1C2CCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCC3OCCC2C13

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Dibenzocycloheptenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.749

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Chemical structure download