Summary

IMPPAT Phytochemical identifier: IMPHY015742

Phytochemical name: Pseudohypericin

Synonymous chemical names:
hypericin, pseudo

External chemical identifiers:
CID:4978

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Chemical structure information

SMILES:
OCC1=CC(=O)c2c3c1c1C(=CC(=O)c4c1c1c3c3c(c2O)c(O)cc(c3c2c1c(c4O)c(O)cc2O)O)C

InChI:
InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31,34-39H,6H2,1H3

InChIKey:
NODGUBIGZKATOM-UHFFFAOYSA-N

DeepSMILES:
OCC=CC=O)ccc6cC=CC=O)cc6cc%10ccc%14O))cO)ccc6cc%10cc%14O))cO)cc6O))))))))O))))))))))))C

Functional groups:
CO, c=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c3ccc(=O)c4cc5cccc6c7cccc8cc1c2c(c87)c(c56)c43

Scaffold Graph/Node level:
OC1CCC2C3CCC(O)C4CC5CCCC6C7CCCC8CC1C2C(C87)C(C56)C43

Scaffold Graph level:
CC1CCC2C3CCC(C)C4CC5CCCC6C7CCCC8CC1C2C(C87)C(C56)C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Pyrenes

ClassyFire Subclass: Benzopyrenes

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 0.983

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Chemical structure download