Summary

IMPPAT Phytochemical identifier: IMPHY005584

Phytochemical name: Archangelicin

Synonymous chemical names:
archangelicin

External chemical identifiers:
CID:5281371, ChEMBL:CHEMBL1426896, ZINC:ZINC000004097906, FDASRS:903ARG2Y81, SureChEMBL:SCHEMBL12236577, MolPort-019-936-883

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@@H]1c2c(O[C@@H]1C(OC(=O)/C(=CC)/C)(C)C)ccc1c2oc(=O)cc1)/C

InChI:
InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21+/m1/s1

InChIKey:
RVGGCRQPGKFZDS-AKRYRNCVSA-N

DeepSMILES:
C/C=CC=O)O[C@@H]ccO[C@@H]5COC=O)/C=CC))/C))))C)C))))cccc6oc=O)cc6)))))))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)CCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.986

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Chemical structure download