Summary

IMPPAT Phytochemical identifier: IMPHY006771

Phytochemical name: 7-[[(1R,2R,4S,4aS,5S,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one

Synonymous chemical names:
kamolonol

External chemical identifiers:
CID:102428619, ZINC:ZINC000257636610

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Chemical structure information

SMILES:
O=C1CC[C@@H]2[C@]([C@@H]1C)(C)[C@@H](O)C[C@H]([C@@]2(C)COc1ccc2c(c1)oc(=O)cc2)C

InChI:
InChI=1S/C24H30O5/c1-14-11-21(26)24(4)15(2)18(25)8-9-20(24)23(14,3)13-28-17-7-5-16-6-10-22(27)29-19(16)12-17/h5-7,10,12,14-15,20-21,26H,8-9,11,13H2,1-4H3/t14-,15-,20+,21+,23-,24-/m1/s1

InChIKey:
XYUJBOZUFFMPGO-MOZVNMDVSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(COc3ccc4ccc(=O)oc4c3)CCCC2C1

Scaffold Graph/Node level:
OC1CCC2C(COC3CCC4CCC(O)OC4C3)CCCC2C1

Scaffold Graph level:
CC1CCC2CCC(CCC3CCCC4CC(C)CCC34)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: 2.196

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Chemical structure download