Summary

IMPPAT Phytochemical identifier: IMPHY000737

Phytochemical name: [(2S,4aR,5S,8aS)-1,1,4a,8a-tetramethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,7,8-hexahydronaphthalen-2-yl] acetate

Synonymous chemical names:
polyanthinin

External chemical identifiers:
CID:46883036, ChEMBL:CHEMBL1077964, ZINC:ZINC000049116401

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Chemical structure information

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

InChI:
InChI=1S/C27H34O5/c1-17-11-14-27(6)25(3,4)23(31-18(2)28)12-13-26(27,5)21(17)16-30-20-9-7-19-8-10-24(29)32-22(19)15-20/h7-10,15,21,23H,1,11-14,16H2,2-6H3/t21-,23-,26+,27+/m0/s1

InChIKey:
FKTIVUFKTFDYDD-KNSGPAFVSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@][C@]C6C)C))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: 2.021

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Chemical structure download