ITCMDBv1
IngredientID 6451

5,25-stigmastadien-3beta-ol-beta-d-glucoside

C35H58O6

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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: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6451
Core Entity Id
10349
Source Entity Count
1
Preferred Name
5,25-stigmastadien-3beta-ol-beta-d-glucoside
Name En
Pubchem Id
6326091
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])C([H])([H])[C@]([H])(C([H])([H])C([H])([ H])[H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@@]1([H])O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5
Molecular Formula
C35H58O6
Molecular Weight
574.8430
Inchikey
FKZKAGYCKXYXKP-RCSFGDJJSA-N
Inchi
InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,21-22,24-33,36-39H,2,7-9,11-19H2,1,3-6H3/t21?,22?,24-,25?,26?,27?,28?,29+,30+,31-,32+,33+,34-,35+/m0/s1
Isomeric Smiles
CCC(CCC(C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(=C)C
Cas Id
Ob Score
Mol Logp
5.7691
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
9
Drug Likeness
0.2610
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
5,25-Stigmastadien-3Beta-Ol-Beta-D-Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,25-Stigmastadien-3Beta-Ol-Beta-D-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,25-Stigmastadien-3beta-ol-beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,25-Stigmastadien-3beta-ol-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,25-stigmastadien-3beta-ol-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,25-stigmastadien-3beta-ol-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
苦瓜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU GUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BaIsampear
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5,25-stigmastadien-3β-ol-β-d-glucoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

苦瓜KU GUABaIsampear5,25-stigmastadien-3β-ol-β-d-glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010973
Npass
NPC32439
Tcmid
2033025253
Sym Map
SMIT21606
Pub Chem
6326091
Tcmbank
TCMBANKIN039419
Etcm Ingredient
5,25-Stigmastadien-3beta-ol-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-52A91CA63A5AITX-INGREDIENT-B16872F95CBF

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,21-22,24-33,36-39H,2,7-9,11-19H2,1,3-6H3/t21?,22?,24-,25?,26?,27?,28?,29+,30+,31-,32+,33+,34-,35+/m0/s1
Mol Wt
574.8430000000001
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])C([H])([H])[C@]([H])(C([H])([H])C([H])([ H])[H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@@]1([H])O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5
Mol Log P
5.76910000000001
Version
v2
In Ch Ikey
FKZKAGYCKXYXKP-RCSFGDJJSA-N
Suppress
0
Tcm Name
苦瓜
Tcm Name2
KU GUA
Mol2 Path
/TCM_database/2003_3d_all/7923.mol2
Reference
6
Num Hdonors
4
Tcm Name En
BaIsampear
Drug Likeness
0.261
Num Hacceptors
6
Isomeric Smiles
CCC(CCC(C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(=C)C
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(=C)C
Molecular Weight
574.420
Molecular Formula
C35H58O6
Molecular Formula
C35H58O6
Molecular Formula
C35H58O6
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.470
Quantitative Estimate Of Drug Likeness（Qed）
0.261