Summary

IMPPAT Phytochemical identifier: IMPHY012338

Phytochemical name: Cristacarpin

Synonymous chemical names:
cristacarpin, erythrabyssin i

External chemical identifiers:
CID:126540, ChEMBL:CHEMBL454849, ChEBI:3917, ZINC:ZINC000004098607, SureChEMBL:SCHEMBL4740053, MolPort-005-945-627

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Chemical structure information

SMILES:
COc1ccc2c(c1CC=C(C)C)O[C@@H]1[C@@]2(O)COc2c1ccc(c2)O

InChI:
InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1

InChIKey:
ZHPYEBFYLDGZKF-LEWJYISDSA-N

DeepSMILES:
COcccccc6CC=CC)C)))))O[C@@H][C@@]5O)COcc6cccc6)O

Functional groups:
CC=C(C)C, CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OC1c3ccccc3OCC21

Scaffold Graph/Node level:
C1CCC2C(C1)OC1C3CCCCC3OCC21

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 2.55

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Chemical structure download