Summary

IMPPAT Phytochemical identifier: IMPHY015740

Phytochemical name: Protohypericin

Synonymous chemical names:
hypericin,proto

External chemical identifiers:
CID:164660

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Chemical structure information

SMILES:
CC1=CC(=O)c2c(=C1)c1c3c(c2O)c(O)cc(c3c2c3c1c1=CC(=CC(=O)c1c(c3c(cc2O)O)O)C)O

InChI:
InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,33-38H,1-2H3

InChIKey:
DPKVSJZTYNGFAW-UHFFFAOYSA-N

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

Functional groups:
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 Classifier Class: Naphthoquinones

NP-Likeness score: 0.682

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Chemical structure download