Summary

IMPPAT Phytochemical identifier: IMPHY006627

Phytochemical name: Unii-67V8EQ6Y2Q

Synonymous chemical names:
samarcandin

External chemical identifiers:
CID:71587098, FDASRS:67V8EQ6Y2Q

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc(cc2)OC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O

InChI:
InChI=1S/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3/t18-,19+,20+,23-,24+/m0/s1

InChIKey:
WNANPKYNOALKIV-XARGLDOUSA-N

DeepSMILES:
O=ccccco6)cccc6))OC[C@H][C@]C)O)CC[C@@H][C@]6C)CC[C@H]C6C)C))O

Functional groups:
CO, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(OCC3CCCC4CCCCC43)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OCC3CCCC4CCCCC43)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CCC3CCCC4CCCCC43)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: 1.984

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Chemical structure download