Summary

IMPPAT Phytochemical identifier: IMPHY014605

Phytochemical name: Xylospyrin

Synonymous chemical names:
xylospyrin

External chemical identifiers:
CID:101944753, ZINC:ZINC000085636722

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Chemical structure information

SMILES:
Cc1cc(O)c2c(c1)c(=O)c1c(c2=O)c2c(c3c1c(=O)c1cc(C)cc(c1c3=O)O)c(=O)c1c(c2=O)cc(cc1O)C

InChI:
InChI=1S/C33H18O9/c1-10-4-13-19(16(34)7-10)31(40)25-22(28(13)37)23-26(32(41)20-14(29(23)38)5-11(2)8-17(20)35)27-24(25)30(39)15-6-12(3)9-18(36)21(15)33(27)42/h4-9,34-36H,1-3H3

InChIKey:
RAOLXJUWTDEYTF-UHFFFAOYSA-N

DeepSMILES:
CcccO)ccc6)c=O)ccc6=O))cccc6c=O)cccC)ccc6c%10=O)))O)))))))))c=O)ccc6=O))cccc6O)))C

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: Angucyclines, Anthraquinones and anthrones

NP-Likeness score: 0.38

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Chemical structure download