Summary

IMPPAT Phytochemical identifier: IMPHY015741

Phytochemical name: Protopseudohypericin

Synonymous chemical names:
hypericin,proto-pseudo

External chemical identifiers:
CID:171335

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Chemical structure information

SMILES:
OCC1=CC(=O)c2c(=C1)c1c3c(c2O)c(O)cc(c3c2c3c1c1=CC(=CC(=O)c1c(c3c(cc2O)O)O)C)O

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/h2-7,31,34-39H,8H2,1H3

InChIKey:
KBECZWWSHDRKOW-UHFFFAOYSA-N

DeepSMILES:
OCC=CC=O)cc=C6)cccc6O))cO)ccc6ccc%10c=CC=CC=O)c6cc%10ccc%14O)))O)))O)))))C))))))))O

Functional groups:
CO, c=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc2c1cc1cccc3c4cccc5cc6c(=O)cccc6c(c54)c2c13

Scaffold Graph/Node level:
OC1CCCC2C1CC1CCCC3C4CCCC5CC6C(O)CCCC6C(C54)C2C13

Scaffold Graph level:
CC1CCCC2C1CC1CCCC3C4CCCC5CC6C(C)CCCC6C(C54)C2C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Phenanthrols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP-Likeness score: 0.781

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Chemical structure download