IngredientID 39358

1-[(beta-d-glucopyranosyl-(1→6)-o-beta-d-gluco-pyranosyl-(1→3)-o-beta-d-glucopyranosyl-(1→6)-o-beta-d-glucopyranosyl)oxy]-8-hy-droxy-3-methyl-9,10-anthraquinone

C39H50O24

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Herb: 1Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 39358
Core Entity Id: 72894
Source Entity Count: 1
Preferred Name: 1-[(beta-d-glucopyranosyl-(1→6)-o-beta-d-gluco-pyranosyl-(1→3)-o-beta-d-glucopyranosyl-(1→6)-o-beta-d-glucopyranosyl)oxy]-8-hy-droxy-3-methyl-9,10-anthraquinone
Name En
Pubchem Id: 11972361
Smiles Canonical: CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)C(=O)C7=C(C2=O)C=CC=C7O
Molecular Formula: C39H50O24
Molecular Weight: 902.8050
Inchikey: CWGIPJXDFYVNHH-FTBXXNAOSA-N
Inchi: InChI=1S/C39H50O24/c1-11-5-13-21(27(48)20-12(22(13)43)3-2-4-14(20)42)15(6-11)58-38-32(53)29(50)24(45)18(61-38)10-57-37-34(55)35(26(47)17(8-41)60-37)63-39-33(54)30(51)25(46)19(62-39)9-56-36-31(52)28(49)23(44)16(7-40)59-36/h2-6,16-19,23-26,28-42,44-47,49-55H,7-10H2,1H3/t16-,17-,18-,19-,23-,24-,25-,26-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1
Isomeric Smiles: CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)C(=O)C7=C(C2=O)C=CC=C7O
Cas Id: 120181-08-0
Ob Score
Mol Logp: -6.8727
Num H Donors: 14
Num H Acceptors: 24
Num Rotatable Bonds: 12
Drug Likeness: 0.0800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

1-[(-beta-D-Glucopyranosyl-(1->6)-O--beta-D-glucopyranosyl-(1->3)-O--beta-D-glucopyranosyl-(1->6)-O--beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-9,10-anthraquinone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1-[(beta-d-glucopyranosyl-(1→6)-o-beta-d-gluco-pyranosyl-(1→3)-o-beta-d-glucopyranosyl-(1→6)-o-beta-d-glucopyranosyl)oxy]-8-hy-droxy-3-methyl-9,10-anthraquinone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1-[(beta-d-glucopyranosyl-(1→6)-o-beta-d-gluco-pyranosyl-(1→3)-o-beta-d-glucopyranosyl-(1→6)-o-beta-d-glucopyranosyl)oxy]-8-hy-droxy-3-methyl-9,10-anthraquinone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methylanthracene-9,10-dione

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

120181-08-0

Role

alias

Source

HERB_v2

Preferred

Name

120181-08-0

Role

alias

Source

itcmdb_public

Preferred

Name

9,10-Anthracenedione, 1-[(O-beta-D-glucopyranosyl-(1-->6)-O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-

Role

alias

Source

HERB_v2

Preferred

Name

9,10-Anthracenedione, 1-[(O-beta-D-glucopyranosyl-(1-->6)-O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040760327

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040760327

Role

alias

Source

itcmdb_public

Preferred

Name

Chrysophanol 1-O-beta-tetraglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Chrysophanol 1-O-beta-tetraglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Chrysophanol tetraglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Chrysophanol tetraglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

DA-51884

Role

alias

Source

HERB_v2

Preferred

Name

DA-51884

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID701100402

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701100402

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7257

Role

alias

Source

HERB_v2

Preferred

Name

FS-7257

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N8206

Role

alias

Source

HERB_v2

Preferred

Name

HY-N8206

Role

alias

Source

itcmdb_public

Preferred

Name

1,8-dihydroxy-3-methylanthraquinone; 1-o-[beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl-(1→3)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside]

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

1-[(-beta-D-Glucopyranosyl-(1->6)-O--beta-D-glucopyranosyl-(1->3)-O--beta-D-glucopyranosyl-(1->6)-O--beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-9,10-anthraquinone1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methylanthracene-9,10-dione120181-08-09,10-Anthracenedione, 1-[(O-beta-D-glucopyranosyl-(1-->6)-O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-AKOS040760327Chrysophanol 1-O-beta-tetraglucosideChrysophanol tetraglucosideDA-51884DTXSID701100402FS-7257HY-N82061,8-dihydroxy-3-methylanthraquinone; 1-o-[beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl-(1→3)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside]

Cross References

Trusted external identifiers retained for this final record.

Cas

120181-08-0

Herb

HBIN002392HBIN002116

Tcmid

8643

Sym Map

SMIT15618

Tcm Id

9459

Pub Chem

11972361

Tcmbank

TCMBANKIN002937

Etcm Ingredient

1-[(-beta-D-Glucopyranosyl-(1->6)-O--beta-D-glucopyranosyl-(1->3)-O--beta-D-glucopyranosyl-(1->6)-O--beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-9,10-anthraquinone

Itcmdb Generated

ITX-INGREDIENT-0F57F5CF1623

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C39H50O24/c1-11-5-13-21(27(48)20-12(22(13)43)3-2-4-14(20)42)15(6-11)58-38-32(53)29(50)24(45)18(61-38)10-57-37-34(55)35(26(47)17(8-41)60-37)63-39-33(54)30(51)25(46)19(62-39)9-56-36-31(52)28(49)23(44)16(7-40)59-36/h2-6,16-19,23-26,28-42,44-47,49-55H,7-10H2,1H3/t16-,17-,18-,19-,23-,24-,25-,26-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1

Mol Wt

902.8050000000009

Mol Log P

-6.872679999999987

In Ch Ikey

CWGIPJXDFYVNHH-FTBXXNAOSA-N

Num Hdonors

Drug Likeness

0.08

Num Hacceptors

Isomeric Smiles

CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)C(=O)C7=C(C2=O)C=CC=C7O

Canonical Smiles

CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)C(=O)C7=C(C2=O)C=CC=C7O

Herb Alias Names

Chrysophanol tetraglucoside120181-08-0Chrysophanol 1-O-beta-tetraglucoside9,10-Anthracenedione, 1-[(O-beta-D-glucopyranosyl-(1-->6)-O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methylanthracene-9,10-dioneDTXSID701100402HY-N8206AKOS040760327FS-7257DA-51884

Molecular Weight

902.270

Molecular Weight

902.8

Molecular Formula

C39H50O24

Molecular Formula

C39H50O24

Molecular Formula

C39H50O24

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.000

Quantitative Estimate Of Drug Likeness（Qed）

0.080