Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012275

Phytochemical name: Isomammein

Synonymous chemical names:
mammea b/aa

External chemical identifiers:
CID:CID_5748528, ChEMBL:CHEMBL1689181, ChEBI:CHEBI:69986

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Chemical structure information

SMILES:
CCCc1cc(=O)oc2c1c(O)c(C(=O)CC(C)C)c(c2CC=C(C)C)O

InChI:
InChI=1S/C22H28O5/c1-6-7-14-11-17(24)27-22-15(9-8-12(2)3)20(25)19(21(26)18(14)22)16(23)10-13(4)5/h8,11,13,25-26H,6-7,9-10H2,1-5H3

InChIKey:
VXFHCMCZMKQIMR-UHFFFAOYSA-N

DeepSMILES:
CCCccc=O)occ6cO)cC=O)CCC)C))))cc6CC=CC)C)))))O

Functional groups:
c=O, coc, cO, cC(C)=O, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.735

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Chemical structure download