Summary

IMPPAT Phytochemical identifier: IMPHY003569

Phytochemical name: Colladonin

Synonymous chemical names:
colladonin

External chemical identifiers:
CID:375430

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Chemical structure information

SMILES:
C=C1CC[C@H]2C(C1COc1ccc3c(c1)oc(=O)cc3)(C)CCC(C2(C)C)O

InChI:
InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18?,20-,21?,24?/m1/s1

InChIKey:
FCWYNTDTQPCVPG-SMVUYSJCSA-N

DeepSMILES:
C=CCC[C@H]CC6COcccccc6)oc=O)cc6))))))))))))C)CCCC6C)C))O

Functional groups:
C=C(C)C, CO, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1COc1ccc2ccc(=O)oc2c1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1COC1CCC2CCC(O)OC2C1

Scaffold Graph level:
CC1CCC2CCC(CCC3C(C)CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 2.143

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Chemical structure download