Summary

IMPPAT Phytochemical identifier: IMPHY002321

Phytochemical name: Sengulone

Synonymous chemical names:
sengulone

External chemical identifiers:
CID:101691100, ZINC:ZINC000085856838

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Chemical structure information

SMILES:
COC1=CC(=O)c2c(C1=O)c(c1c(OC)cc3c(c1O)C(=O)c1c(C3=O)cc(cc1O)C)c1c(c2O)c(O)cc(c1)C

InChI:
InChI=1S/C32H22O10/c1-11-5-13-21(16(33)7-11)31(39)25-18(35)10-20(42-4)29(37)27(25)23(13)26-19(41-3)9-15-24(32(26)40)30(38)22-14(28(15)36)6-12(2)8-17(22)34/h5-10,33-34,39-40H,1-4H3

InChIKey:
CSNMBHGRIJRLJQ-UHFFFAOYSA-N

DeepSMILES:
COC=CC=O)ccC6=O))cccOC))cccc6O))C=O)ccC6=O))cccc6O)))C)))))))))))ccc6O))cO)ccc6)C

Functional groups:
COC1=CC(=O)ccC1=O, cC(c)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2cc(-c3c4c(cc5ccccc35)C(=O)C=CC4=O)ccc21

Scaffold Graph/Node level:
OC1CCC(O)C2C1CC1CCCCC1C2C1CCC2C(O)C3CCCCC3C(O)C2C1

Scaffold Graph level:
CC1CCC(C)C2C1CC1CCCCC1C2C1CCC2C(C)C3CCCCC3C(C)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Arylnaphthalene lignans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.607

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Chemical structure download