ITCMDBv1
IngredientID 39357

1-[(beta-d-glucopyranosyl-(1-6)-o-beta-d-glucopyranosyl-(1-3)-o-beta-d-glucopyranosl (1-6)-o-beta-d-glucopyranosyl)oxy]-8-hydrox3-methyl-9,10-anthraquinone

C39H50O24

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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39357
Core Entity Id
72885
Source Entity Count
1
Preferred Name
1-[(beta-d-glucopyranosyl-(1-6)-o-beta-d-glucopyranosyl-(1-3)-o-beta-d-glucopyranosl (1-6)-o-beta-d-glucopyranosyl)oxy]-8-hydrox3-methyl-9,10-anthraquinone
Name En
Pubchem Id
21550832
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[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])C([H])([H])O[H])O6)O5)[C@]([H])(O[H])[C@@]7([H])C([H])([H])O [H])O7)O1
Molecular Formula
C39H50O24
Molecular Weight
902.8050
Inchikey
CWGIPJXDFYVNHH-XXBSKIJHSA-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
Ob Score
3.0139
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-Glucopyranosl (1-6)-O-Beta-D-Glucopyranosyl)Oxy]-8-Hydrox3-Methyl-9,10-Anthraquinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-[(Beta-D-Glucopyranosyl-(1-6)-O-Beta-D-Glucopyranosyl-(1-3)-O-Beta-D-Glucopyranosl (1-6)-O-Beta-D-Glucopyranosyl)Oxy]-8-Hydrox3-Methyl-9,10-Anthraquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-[(beta-D-Glucopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosl (1-6)-O-beta-D-glucopyranosyl)oxy]-8-hydrox3-methyl-9,10-anthraquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-[(beta-D-Glucopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosl (1-6)-O-beta-D-glucopyranosyl)oxy]-8-hydrox3-methyl-9,10-anthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[(beta-d-glucopyranosyl-(1-6)-o-beta-d-glucopyranosyl-(1-3)-o-beta-d-glucopyranosl (1-6)-o-beta-d-glucopyranosyl)oxy]-8-hydrox3-methyl-9,10-anthraquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-[(beta-d-glucopyranosyl-(1-6)-o-beta-d-glucopyranosyl-(1-3)-o-beta-d-glucopyranosl (1-6)-o-beta-d-glucopyranosyl)oxy]-8-hydrox3-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

Aliases

Additional names normalized into the restored final schema.

决明子JUE MING ZISickle Senna Seed

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN002391
Tcmid
25687
Tcmsp
MOL006456
Sym Map
SMIT08069
Pub Chem
21550832
Tcmbank
TCMBANKIN005053
Etcm Ingredient
1-[(beta-D-Glucopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosl (1-6)-O-beta-D-glucopyranosyl)oxy]-8-hydrox3-methyl-9,10-anthraquinone
Itcmdb Generated
ITX-INGREDIENT-25B6994FE3D4ITX-INGREDIENT-434B82008D7A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
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
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[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])C([H])([H])O[H])O6)O5)[C@]([H])(O[H])[C@@]7([H])C([H])([H])O [H])O7)O1
Mol Log P
-6.872679999999987
Version
v1,v2
In Ch Ikey
CWGIPJXDFYVNHH-XXBSKIJHSA-N
Ob Score
3.0138803023.014
Suppress
0
Tcm Name
决明子
Tcm Name2
JUE MING ZI
Mol2 Path
/TCM_database/2003_3d_all/3432.mol2
Reference
2
Num Hdonors
14
Tcm Name En
Sickle Senna Seed
Drug Likeness
0.08
Num Hacceptors
24
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
Molecule Weight
902.89
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
Molecular Weight
902.270
Molecular Formula
C39H50O24
Molecular Formula
C39H50O24
Molecular Formula
C39H50O24
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.080