Summary

IMPPAT Phytochemical identifier: IMPHY000079

Phytochemical name: (1S)-1,2,3,4-Tetrahydro-1beta,3alpha,5-trihydroxy-7-methoxy-3-methyl-9,10-anthraquinone

Synonymous chemical names:
3-5-6-trihydroxy-2-methyl-anthraquinone

External chemical identifiers:
CID:11289685

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)C[C@@](C[C@@H]1O)(C)O

InChI:
InChI=1S/C16H16O6/c1-16(21)5-9-13(11(18)6-16)14(19)8-3-7(22-2)4-10(17)12(8)15(9)20/h3-4,11,17-18,21H,5-6H2,1-2H3/t11-,16+/m0/s1

InChIKey:
KUFKOUPOLWESDW-MEDUHNTESA-N

DeepSMILES:
COcccO)ccc6)C=O)C=CC6=O))C[C@@]C[C@@H]6O)))C)O

Functional groups:
CC1=C(C)C(=O)ccC1=O, CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(CCCC2)C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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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: 1.936

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Chemical structure download