Summary

IMPPAT Phytochemical identifier: IMPHY014498

Phytochemical name: 1,7,13-Trihydroxy-5,6,11,12,17,18-trinaphthylenehexone

Synonymous chemical names:
cyclotrijuglone

External chemical identifiers:
CID:90473021, ZINC:ZINC000085974153

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Chemical structure information

SMILES:
Oc1cccc2c1c(=O)c1c(c2=O)c2c(c3c1c(=O)c1c(c3=O)c(O)ccc1)c(=O)c1c(c2=O)c(O)ccc1

InChI:
InChI=1S/C30H12O9/c31-13-7-1-4-10-16(13)28(37)22-19(25(10)34)23-21(27(36)11-5-2-8-14(32)17(11)29(23)38)24-20(22)26(35)12-6-3-9-15(33)18(12)30(24)39/h1-9,31-33H

InChIKey:
DNGCQXLPUZWYNB-UHFFFAOYSA-N

DeepSMILES:
Occcccc6c=O)ccc6=O))cccc6c=O)ccc6=O))cO)ccc6)))))))))c=O)ccc6=O))cO)ccc6

Functional groups:
c=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2c(=O)c2c1c1c(=O)c3ccccc3c(=O)c1c1c(=O)c3ccccc3c(=O)c21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2C1C1C(O)C3CCCCC3C(O)C1C1C(O)C3CCCCC3C(O)C21

Scaffold Graph level:
CC1C2CCCCC2C(C)C2C1C1C(C)C3CCCCC3C(C)C1C1C(C)C3CCCCC3C(C)C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Triphenylenes

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 0.376

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Chemical structure download