Summary

IMPPAT Phytochemical identifier: IMPHY004623

Phytochemical name: Hypercin

Synonymous chemical names:
hypercin, hypericin

External chemical identifiers:
CID:5281051

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Chemical structure information

SMILES:
Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O

InChI:
InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3

InChIKey:
BTXNYTINYBABQR-UHFFFAOYSA-N

DeepSMILES:
OcccC)ccc6C=O)ccO)cccc6c%10ccc%14cC)ccc6C=O)cc%10c%14cO)cc6O)))))))))O))))))))))O

Functional groups:
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: 0.606

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Chemical structure download