Summary

IMPPAT Phytochemical identifier: IMPHY015707

Phytochemical name: Isoglycycoumarin

Synonymous chemical names:
glycycoumarin, iso

External chemical identifiers:
CID:14187587, ChEMBL:CHEMBL3809065, ChEBI:175735, MolPort-047-155-813

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Chemical structure information

SMILES:
COc1c2CCC(Oc2cc2c1cc(c(=O)o2)c1ccc(cc1O)O)(C)C

InChI:
InChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-17-15(19(13)25-3)9-14(20(24)26-17)12-5-4-11(22)8-16(12)23/h4-5,8-10,22-23H,6-7H2,1-3H3

InChIKey:
PHHAXWBLJNBVNS-UHFFFAOYSA-N

DeepSMILES:
COccCCCOc6ccc%10ccc=O)o6))cccccc6O)))O))))))))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc3c(cc2cc1-c1ccccc1)CCCO3

Scaffold Graph/Node level:
OC1OC2CC3OCCCC3CC2CC1C1CCCCC1

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2CC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Hydroxyisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 1.466

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Chemical structure download