Summary

IMPPAT Phytochemical identifier: IMPHY012998

Phytochemical name: Garcinone E

Synonymous chemical names:
garcinone e

External chemical identifiers:
CID:10298511, ChEMBL:CHEMBL454580, ZINC:ZINC000013108877, FDASRS:83JJA5L4ZG, SureChEMBL:SCHEMBL4755998, MolPort-001-741-822

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Chemical structure information

SMILES:
CC(=CCc1c(O)c(O)c(c2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)CC=C(C)C)C

InChI:
InChI=1S/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3

InChIKey:
WVJYEKGQSBGNRP-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cO)ccc6c=O)cco6)cccc6O))CC=CC)C)))))O))))))))CC=CC)C))))))))))C

Functional groups:
CC=C(C)C, 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: 1.673

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Chemical structure download