Summary

IMPPAT Phytochemical identifier: IMPHY012538

Phytochemical name: Samidin

Synonymous chemical names:
samidin

External chemical identifiers:
CID:442150, ChEBI:9019, ZINC:ZINC000002040493, FDASRS:H96WTV8SM2, MolPort-001-740-510

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C=C(C)C)(C)C

InChI:
InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1

InChIKey:
FNVCLGWRMXTDSM-WOJBJXKFSA-N

DeepSMILES:
CC=O)O[C@@H]cccccc6oc=O)cc6))))))))OC[C@@H]6OC=O)C=CC)C))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)CCCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.304

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Chemical structure download