Summary

IMPPAT Phytochemical identifier: IMPHY003279

Phytochemical name: 2-(1,1-Dimethyl-2-propenyl)-1,4,5-trihydroxy-9H-xanthen-9-one

Synonymous chemical names:
12b-hydroxy-des-d-garcigerrin a

External chemical identifiers:
CID:364825, ChEMBL:CHEMBL4097066

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Chemical structure information

SMILES:
C=CC(c1cc(O)c2c(c1O)c(=O)c1c(o2)c(O)ccc1)(C)C

InChI:
InChI=1S/C18H16O5/c1-4-18(2,3)10-8-12(20)17-13(15(10)22)14(21)9-6-5-7-11(19)16(9)23-17/h4-8,19-20,22H,1H2,2-3H3

InChIKey:
ZLVHCWPTRLJYOL-UHFFFAOYSA-N

DeepSMILES:
C=CCcccO)ccc6O))c=O)cco6)cO)ccc6))))))))))))C)C

Functional groups:
C=CC, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 2.063

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Chemical structure download