Summary

IMPPAT Phytochemical identifier: IMPHY008002

Phytochemical name: Isocowanol

Synonymous chemical names:
isocowanol

External chemical identifiers:
CID:6446784, ZINC:ZINC000033956953

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Chemical structure information

SMILES:
OC/C(=C/Cc1c(O)cc(c2c1oc1cc(O)c(c(c1c2=O)C/C=C(/CCC=C(C)C)C)OC)O)/C

InChI:
InChI=1S/C29H34O7/c1-16(2)7-6-8-17(3)9-12-20-25-24(14-23(33)28(20)35-5)36-29-19(11-10-18(4)15-30)21(31)13-22(32)26(29)27(25)34/h7,9-10,13-14,30-33H,6,8,11-12,15H2,1-5H3/b17-9+,18-10+

InChIKey:
OCKLFXKYZPPEFU-BEQMOXJMSA-N

DeepSMILES:
OC/C=C/CccO)cccc6occcO)ccc6c%10=O)))C/C=C/CCC=CC)C)))))C)))))OC)))))))))O)))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 2.315

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Chemical structure download