Summary

IMPPAT Phytochemical identifier: IMPHY006258

Phytochemical name: Marmin

Synonymous chemical names:
marmin

External chemical identifiers:
CID:6450230, ChEMBL:CHEMBL1078441, ZINC:ZINC000014587259, MolPort-035-706-527

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Chemical structure information

SMILES:
C/C(=CCOc1ccc2c(c1)oc(=O)cc2)/CC[C@H](C(O)(C)C)O

InChI:
InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1

InChIKey:
QYYKWTUUCOTGNS-JIIJFUIFSA-N

DeepSMILES:
C/C=CCOcccccc6)oc=O)cc6))))))))))))/CC[C@H]CO)C)C))O

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

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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

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.611

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Chemical structure download