Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015916

Phytochemical name: Spiranthol A

Synonymous chemical names:
spiranthol a, Spiranthol A

External chemical identifiers:
CID:CID_10018282, ZINC:ZINC000013480629

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Chemical structure information

SMILES:
COc1cc(O)c2-c3ccc(c(c3CCc2c1)CC=C(C)C)O

InChI:
InChI=1S/C20H22O3/c1-12(2)4-6-16-15-7-5-13-10-14(23-3)11-19(22)20(13)17(15)8-9-18(16)21/h4,8-11,21-22H,5-7H2,1-3H3

InChIKey:
RXGNSLYFKVUHDD-UHFFFAOYSA-N

DeepSMILES:
COcccO)c-cccccc6CCc%10c%14)))))CC=CC)C)))))O

Functional groups:
cOC, cO, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCc1ccccc1-2

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Hydrophenanthrenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 1.857

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Chemical structure download