Summary

IMPPAT Phytochemical identifier: IMPHY006126

Phytochemical name: Protopseudohypericin

Synonymous chemical names:
protopseudohypericin

External chemical identifiers:
CID:5490324

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Chemical structure information

SMILES:
OCc1cc(O)c2c(-c3c4-c5cc(C)cc(c5C(=O)c5c4c(c4c3c(C2=O)c(O)cc4O)c(cc5O)O)O)c1

InChI:
InChI=1S/C30H18O9/c1-9-2-11-19(13(32)3-9)29(38)25-17(36)6-15(34)23-24-16(35)7-18(37)26-28(24)22(21(11)27(23)25)12-4-10(8-31)5-14(33)20(12)30(26)39/h2-7,31-37H,8H2,1H3

InChIKey:
QFAPJWSQKUFHAP-UHFFFAOYSA-N

DeepSMILES:
OCcccO)cc-cc-cccC)ccc6C=O)cc%10ccc%14cC%18=O))cO)cc6O)))))))ccc6O)))O)))))))O))))))))c6

Functional groups:
CO, c=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2c2c3c1cccc3c1cccc3c(=O)c4ccccc4c2c31

Scaffold Graph/Node level:
OC1C2CCCCC2C2C3C1CCCC3C1CCCC3C(O)C4CCCCC4C2C31

Scaffold Graph level:
CC1C2CCCCC2C2C3C1CCCC3C1CCCC3C(C)C4CCCCC4C2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Perylenequinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 0.827

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Chemical structure download