ITCMDBv1
IngredientID 39356

1-[(beta-d-glucopyranosyl-(1-3)-o-beta-d-glucopyranosyl-(1-6)-o-beta-d-glucopyranosyl)oxy]-8-hydroxy-3-methyl-9,10-anthraquinone

C33H40O19

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Relationship Network

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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39356
Core Entity Id
72874
Source Entity Count
1
Preferred Name
1-[(beta-d-glucopyranosyl-(1-3)-o-beta-d-glucopyranosyl-(1-6)-o-beta-d-glucopyranosyl)oxy]-8-hydroxy-3-methyl-9,10-anthraquinone
Name En
Pubchem Id
5317697
Smiles Canonical
[C@]1([H])(Oc(c2c(C(=O)c(c([H])c([H])c([H])c3O[H])c3C2=O)c([H])c4C([H])([H])[H])c4[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[C@@]([H ])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])C([H])([H])O[H])O5)[C@]([H])(O[H])[C@@]6([H])C([H])([H])O[H])O6)O1
Molecular Formula
C33H40O19
Molecular Weight
740.6640
Inchikey
SOWISUOFXLRAML-VULFOYAMSA-N
Inchi
InChI=1S/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3/t15-,16-,17-,21-,22-,23-,25+,26+,27-,28-,29-,30+,31-,32-,33+/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)O)O)O)O)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O
Cas Id
Ob Score
7.2530
Mol Logp
-4.6969
Num H Donors
11
Num H Acceptors
19
Num Rotatable Bonds
9
Drug Likeness
0.0980
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1-[(-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-(1-3)-O-Beta-D-Glucopyranosyl-(1-6)-O-Beta-D-Glucopyranosyl)Oxy]-8-Hydroxy-3-Methyl-9,10-Anthraquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-[(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
TCMBank
Preferred
Yes
Name
1-[(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
itcmdb_public
Preferred
Yes
Name
1-[(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
HERB_v2
Preferred
Yes
Name
决明子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE MING ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sickle Senna Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
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-(hydroxymethyl)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
No
Name
120181-07-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
120181-07-9
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 1-[(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
No
Name
9,10-Anthracenedione, 1-[(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
No
Name
AKOS040756540
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040756540
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0134743
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0134743
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysophanol triglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysophanol triglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
D85142
Role
alias
Source
itcmdb_public
Preferred
No
Name
D85142
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-51887
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-51887
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401104805
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401104805
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7599
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7599
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-dihydroxy-3-methylanthraquinone; 1-o-[beta-d-glucopyranosyl-(1→3)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside]
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

1-[(-beta-D-Glucopyranosyl-(1->3)-O--beta-D-glucopyranosyl-(1->6)-O--beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-9,10-anthraquinone决明子JUE MING ZISickle Senna Seed1-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methylanthracene-9,10-dione120181-07-99,10-Anthracenedione, 1-[(O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-AKOS040756540CS-0134743Chrysophanol triglucosideD85142DA-51887DTXSID401104805HY-N75991,8-dihydroxy-3-methylanthraquinone; 1-o-[beta-d-glucopyranosyl-(1→3)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranoside]

Cross References

Trusted external identifiers retained for this final record.

Cas
120181-07-9
Herb
HBIN002389HBIN002115
Tcmid
256868644
Tcmsp
MOL006455
Sym Map
SMIT01178SMIT15619
Tcm Id
9460
Pub Chem
5317697
Tcmbank
TCMBANKIN003426TCMBANKIN035092
Etcm Ingredient
1-[(-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-2B6E67302DAEITX-INGREDIENT-8BABCB59321D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3/t15-,16-,17-,21-,22-,23-,25+,26+,27-,28-,29-,30+,31-,32-,33+/m1/s1
Mol Wt
740.6640000000004
Smiles
[C@]1([H])(Oc(c2c(C(=O)c(c([H])c([H])c([H])c3O[H])c3C2=O)c([H])c4C([H])([H])[H])c4[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[C@@]([H ])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])C([H])([H])O[H])O5)[C@]([H])(O[H])[C@@]6([H])C([H])([H])O[H])O6)O1
Mol Log P
-4.696879999999991
Version
v1,v2
In Ch Ikey
SOWISUOFXLRAML-VULFOYAMSA-N
Ob Score
7.2537.253138993
Suppress
0
Tcm Name
决明子
Tcm Name2
JUE MING ZI
Mol2 Path
/TCM_database/2003_3d_all/3433.mol2
Reference
2
Num Hdonors
11
Tcm Name En
Sickle Senna Seed
Drug Likeness
0.098
Num Hacceptors
19
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)O)O)O)O)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O
Molecule Weight
740.73
Canonical Smiles
CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O
Herb Alias Names
Chrysophanol triglucoside120181-07-99,10-Anthracenedione, 1-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methylanthracene-9,10-dioneDTXSID401104805HY-N7599AKOS040756540DA-51887CS-0134743D85142
Molecular Weight
740.220
Molecular Weight
740.66
Molecule Formula
C33H40O19
Molecular Formula
C33H40O19
Molecular Formula
C33H40O19
Molecular Formula
C33H40O19
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.098