Summary

IMPPAT Phytochemical identifier: IMPHY003290

Phytochemical name: Polyanthin

Synonymous chemical names:
polyanthin, polyxanthin

External chemical identifiers:
CID:1765141, ZINC:ZINC000002110192, FDASRS:74L1M8R01J, MolPort-019-937-017

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CCC(=C)[C@H]2COc1ccc2c(c1)oc(=O)cc2)C

InChI:
InChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3/t20-,22-,23-,26+/m1/s1

InChIKey:
MNGYOFNIAOWXIT-DNRBGDKYSA-N

DeepSMILES:
CC=O)O[C@@H]CC[C@@][C@@H]C6C)C))CCC=C)[C@H]6COcccccc6)oc=O)cc6))))))))))))))))C

Functional groups:
C=C(C)C, CC(=O)OC, 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