Summary

IMPPAT Phytochemical identifier: IMPHY013879

Phytochemical name: 9,10-Anthracenedione, 1-((6-deoxy-alpha-L-mannopyranosyl)oxy)-3,8-dihydroxy-6-methyl-

Synonymous chemical names:
emodin-1-o-alpha-l-rhamnoside

External chemical identifiers:
CID:156237

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Chemical structure information

SMILES:
Oc1cc(O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C

InChI:
InChI=1S/C21H20O9/c1-7-3-10-14(12(23)4-7)18(26)15-11(17(10)25)5-9(22)6-13(15)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21-/m0/s1

InChIKey:
OPDNGPILBYTWIA-FUCRAMRQSA-N

DeepSMILES:
OcccO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))ccc6)C=O)ccC6=O))cO)ccc6)C

Functional groups:
CO, cC(c)=O, cO, cO[C@@H](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: 2.089

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Chemical structure download