Summary

IMPPAT Phytochemical identifier: IMPHY004576

Phytochemical name: Pseudohypericin

Synonymous chemical names:
pseudohypericin

External chemical identifiers:
CID:5281751

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Chemical structure information

SMILES:
OCc1cc(O)c2c3c1c1c(C)cc(c4c1c1c3c3c(C2=O)c(O)cc(c3c2c1c(C4=O)c(O)cc2O)O)O

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/h2-5,31-37H,6H2,1H3

InChIKey:
YXBUQQDFTYOHQI-UHFFFAOYSA-N

DeepSMILES:
OCcccO)ccc6ccC)cccc6cc%10ccC%14=O))cO)ccc6cc%10cC%14=O))cO)cc6O))))))))O))))))))))O

Functional groups:
CO, c=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2cccc3c4cccc5c(=O)c6cccc7c8cccc1c8c(c23)c(c54)c67

Scaffold Graph/Node level:
OC1C2CCCC3C4CCCC5C(O)C6CCCC7C8CCCC1C8C(C23)C(C54)C67

Scaffold Graph level:
CC1C2CCCC3C4CCCC5C(C)C6CCCC7C8CCCC1C8C(C23)C(C54)C67

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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: 0.858

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Chemical structure download