Summary

IMPPAT Phytochemical identifier: IMPHY010223

Phytochemical name: 1,3,5-trihydroxy-2,7-dimethyl-8-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Synonymous chemical names:
1,3,5,trihydroxy-2,7-dimethylanthraquinone 8-o-alpha-d-glucopyranoside, nodososide

External chemical identifiers:
CID:3084554

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Chemical structure information

SMILES:
OC[C@H]1OC(Oc2c(C)cc(c3c2C(=O)c2c(C3=O)cc(c(c2O)C)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O11/c1-6-3-10(25)13-14(18(29)12-8(16(13)27)4-9(24)7(2)15(12)26)21(6)33-22-20(31)19(30)17(28)11(5-23)32-22/h3-4,11,17,19-20,22-26,28,30-31H,5H2,1-2H3/t11-,17-,19+,20-,22?/m1/s1

InChIKey:
SNLCLOKRJWQPAX-CEKMPUIXSA-N

DeepSMILES:
OC[C@H]OCOccC)cccc6C=O)ccC6=O))cccc6O))C))O))))))))O))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cC(c)=O, cO, cOC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2c(OC3CCCCO3)cccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2C(CC3CCCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 2.151

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Chemical structure download