Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015917

Phytochemical name: Spiranthol B

Synonymous chemical names:
Spiranthol B, spiranthol b

External chemical identifiers:
CID:CID_14520931, ZINC:ZINC000013480630

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Chemical structure information

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

InChI:
InChI=1S/C21H24O3/c1-13(2)5-7-17-16-8-6-14-11-15(23-3)12-20(24-4)21(14)18(16)9-10-19(17)22/h5,9-12,22H,6-8H2,1-4H3

InChIKey:
BRXQFDLAURPTNU-UHFFFAOYSA-N

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

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

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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: 1.754

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Chemical structure download