IngredientID 2127

2-methyl-1,3,6-trihydroxy-9,10-anthraqui-none-3-o-beta-d-xylosyl-(1-2)-beta-d-(6'-o-acetyl)glucoside

C28H30O15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2127
Core Entity Id: 5553
Source Entity Count: 1
Preferred Name: 2-methyl-1,3,6-trihydroxy-9,10-anthraqui-none-3-o-beta-d-xylosyl-(1-2)-beta-d-(6'-o-acetyl)glucoside
Name En
Pubchem Id: 5319802
Smiles Canonical: c1([H])c(C(=O)c(c(O[H])c(C([H])([H])[H])c(O[C@]2([H])[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O3)[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])OC(=O)C([H])( [H])[H])O2)c4[H])c4C5=O)c5c([H])c(O[H])c1[H]
Molecular Formula: C28H30O15
Molecular Weight: 606.5330
Inchikey: JGCFTRKGKNECSV-ZIAPGWQOSA-N
Inchi: InChI=1S/C28H30O15/c1-9-16(6-14-18(19(9)32)21(34)12-4-3-11(30)5-13(12)20(14)33)41-28-26(43-27-25(38)22(35)15(31)7-40-27)24(37)23(36)17(42-28)8-39-10(2)29/h3-6,15,17,22-28,30-32,35-38H,7-8H2,1-2H3/t15-,17-,22+,23-,24+,25-,26-,27+,28-/m1/s1
Isomeric Smiles: CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O
Cas Id
Ob Score: 9.7270
Mol Logp: -1.6056
Num H Donors: 7
Num H Acceptors: 15
Num Rotatable Bonds: 6
Drug Likeness: 0.1560
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

2-Methyl-1,3,6-Trihydroxy-9,10-Anthraqui-None-3-O-Beta-D-Xylosyl-(1-->2)-Beta-D-(6'-O-Acetyl) Glucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

2-Methyl-1,3,6-Trihydroxy-9,10-Anthraqui-None-3-O-Beta-D-Xylosyl-(1-->2)-Beta-D-(6'-O-Acetyl) Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2-Methyl-1,3,6-trihydroxy-9,10-anthraqui-none-3-O-beta-D-xylosyl-(1-2)-beta-D-(6'-O-acetyl) glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-methyl-1,3,6-trihydroxy-9,10-anthraqui-none-3-o-beta-d-xylosyl-(1-2)-beta-d-(6'-o-acetyl)glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2-methyl-1,3,6-trihydroxy-9,10-anthraqui-none-3-o-beta-d-xylosyl-(1-2)-beta-d-(6'-o-acetyl)glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

茜草根

Role

TCM_name

Source

TCMBank

Preferred

Name

QIAN CAO GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

India Madder Root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

139742-39-5

Role

alias

Source

HERB_v2

Preferred

Name

139742-39-5

Role

alias

Source

itcmdb_public

Preferred

Name

9,10-Anthracenedione, 3-[(6-O-acetyl-2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-1,6-dihydroxy-2-methyl-

Role

alias

Source

itcmdb_public

Preferred

Name

9,10-Anthracenedione, 3-[(6-O-acetyl-2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-1,6-dihydroxy-2-methyl-

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:69538

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:69538

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0889227

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0889227

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001111274

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001111274

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N11894

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N11894

Role

alias

Source

HERB_v2

Preferred

Name

Q27137878

Role

alias

Source

HERB_v2

Preferred

Name

Q27137878

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL23522443

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL23522443

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxo-anthracen-2-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-oxan-2-yl]methyl ethanoate

Role

alias

Source

TCMBank

Preferred

Name

[(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

Role

alias

Source

TCMBank

Preferred

Name

[(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4S,5R,6S)-6-[(4,7-dihydroxy-3-methyl-9,10-dioxo-2-anthryl)oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(2R,3S,4S,5R,6S)-6-[(4,7-dihydroxy-3-methyl-9,10-dioxo-2-anthryl)oxy]-3,4-dihydroxy-5-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]methyl ester

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(2R,3S,4S,5R,6S)-6-[(4,7-dihydroxy-9,10-diketo-3-methyl-2-anthryl)oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl ester

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2-Methyl-1,3,6-Trihydroxy-9,10-Anthraqui-None-3-O-Beta-D-Xylosyl-(1-->2)-Beta-D-(6'-O-Acetyl) Glucoside2-Methyl-1,3,6-trihydroxy-9,10-anthraqui-none-3-O-beta-D-xylosyl-(1-2)-beta-D-(6'-O-acetyl) glucoside茜草根QIAN CAO GENIndia Madder Root1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside139742-39-59,10-Anthracenedione, 3-[(6-O-acetyl-2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-1,6-dihydroxy-2-methyl-CHEBI:69538CS-0889227DTXSID001111274HY-N11894Q27137878SCHEMBL23522443[(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxo-anthracen-2-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-oxan-2-yl]methyl ethanoate[(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate[(2R,3S,4S,5R,6S)-6-[(4,7-dihydroxy-3-methyl-9,10-dioxo-2-anthryl)oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetateacetic acid [(2R,3S,4S,5R,6S)-6-[(4,7-dihydroxy-3-methyl-9,10-dioxo-2-anthryl)oxy]-3,4-dihydroxy-5-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]methyl esteracetic acid [(2R,3S,4S,5R,6S)-6-[(4,7-dihydroxy-9,10-diketo-3-methyl-2-anthryl)oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl ester

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN005937HBIN005938

Npass

NPC28516

Tcmid

31689

Tcmsp

MOL006138

Sym Map

SMIT07799

Pub Chem

5319802

Tcmbank

TCMBANKIN001606TCMBANKIN002782TCMBANKIN023608

Itcmdb Generated

ITX-INGREDIENT-18F08C09F44C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C28H30O15/c1-9-16(6-14-18(19(9)32)21(34)12-4-3-11(30)5-13(12)20(14)33)41-28-26(43-27-25(38)22(35)15(31)7-40-27)24(37)23(36)17(42-28)8-39-10(2)29/h3-6,15,17,22-28,30-32,35-38H,7-8H2,1-2H3/t15-,17-,22+,23-,24+,25-,26-,27+,28-/m1/s1

Mol Wt

606.5330000000004

Smiles

c1([H])c(C(=O)c(c(O[H])c(C([H])([H])[H])c(O[C@]2([H])[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O3)[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])OC(=O)C([H])( [H])[H])O2)c4[H])c4C5=O)c5c([H])c(O[H])c1[H]

Mol Log P

-1.60558

Version

v1,v2

In Ch Ikey

JGCFTRKGKNECSV-ZIAPGWQOSA-N

Ob Score

9.7279.7271819.727181064

Suppress

Tcm Name

茜草根

Tcm Name2

QIAN CAO GEN

Mol2 Path

/TCM_database/2003_3d_all/5885.mol2

Reference

242

Num Hdonors

Tcm Name En

India Madder Root

Drug Likeness

0.156

Num Hacceptors

Isomeric Smiles

CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O

Molecule Weight

606.58

Canonical Smiles

CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)OC4C(C(C(C(O4)COC(=O)C)O)O)OC5C(C(C(CO5)O)O)O

Herb Alias Names

1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside139742-39-5[(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate9,10-Anthracenedione, 3-[(6-O-acetyl-2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-1,6-dihydroxy-2-methyl-SCHEMBL23522443CHEBI:69538DTXSID001111274HY-N11894CS-0889227Q27137878

Molecular Weight

606.58

Molecular Formula

C28H30O15

Molecular Formula

C28H30O15

Num Rotatable Bonds