ITCMDBv1
IngredientID 17365

Diosgenin-3-di-beta-o-glucopyranoside

C39H62O13

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17365
Core Entity Id
22471
Source Entity Count
1
Preferred Name
Diosgenin-3-di-beta-o-glucopyranoside
Name En
Pubchem Id
101041010
Smiles Canonical
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]4(C([H])([H])C([H])([H])[C@]([H ])(C([H])([H])[H])C([H])([H])O4)O5)[C@]5([H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]([H])(O[C@]7([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@] ([H])(O[H])[C@]7([H])O[H])[C@@]8([H])C([H])([H])O[H])O8
Molecular Formula
C39H62O13
Molecular Weight
738.9120
Inchikey
OBVNUYXMOLOYPW-GLVHLHEVSA-N
Inchi
InChI=1S/C39H62O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h5,18-19,21-36,40-46H,6-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,26-,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
1.3623
Num H Donors
7
Num H Acceptors
13
Num Rotatable Bonds
6
Drug Likeness
0.1930
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Diosgenin-3-di-beta-O-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Diosgenin-3-di-beta-O-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Diosgenin-3-di-beta-o-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diosgenin-3-di-beta-o-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
盾叶薯蓣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUN YE SHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peltate Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
diosgenin-3-di-β-o-glucopyranoside;diosgenin-diglucoside
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

盾叶薯蓣DUN YE SHU YUPeltate Yamdiosgenin-3-di-β-o-glucopyranoside;diosgenin-diglucoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024166HBIN024179
Npass
NPC98408
Tcmid
25830394196441
Sym Map
SMIT15186
Pub Chem
101041010
Tcmbank
TCMBANKIN055789TCMBANKIN060499
Etcm Ingredient
Diosgenin-3-di-beta-O-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-85984FBCB3DAITX-INGREDIENT-D71DFAB77EE4

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C39H62O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h5,18-19,21-36,40-46H,6-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,26-,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-/m1/s1
Mol Wt
738.9120000000005
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]4(C([H])([H])C([H])([H])[C@]([H ])(C([H])([H])[H])C([H])([H])O4)O5)[C@]5([H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]([H])(O[C@]7([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@] ([H])(O[H])[C@]7([H])O[H])[C@@]8([H])C([H])([H])O[H])O8
Mol Log P
1.362300000000002
In Ch Ikey
OBVNUYXMOLOYPW-GLVHLHEVSA-N
Tcm Name
盾叶薯蓣
Tcm Name2
DUN YE SHU YU
Mol2 Path
/TCM_database/2003_3d_all/2558.mol2
Reference
6, 10
Num Hdonors
7
Tcm Name En
Peltate Yam
Drug Likeness
0.193
Num Hacceptors
13
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)OC1
Molecular Weight
738.420
Molecular Weight
738.9 g/mol
Molecular Formula
C39H62O13
Molecular Formula
C39H62O13
Molecular Formula
C39H62O13
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.193