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
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12569
- Core Entity Id
- 17141
- Source Entity Count
- 1
- Preferred Name
- Beta-solamargine
- Name En
- Pubchem Id
- 162875506
- Smiles Canonical
- C[C@H]1CC[C@@]2(NC1)O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C
- Molecular Formula
- C39H63NO11
- Molecular Weight
- 721.4400
- Inchikey
- KRQDMAXNTWLTDZ-YRJNAYSASA-N
- Inchi
- InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,39+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.1000
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 180.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-solamargine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-solamargine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Solamargine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta-Solamargine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
野巅茄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE DIAN QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Soda-apple Nightshade
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
β-solamargine
Role
alias
Source
itcmdb_public
Preferred
No
Name
β-solamargine
Role
alias
Source
HERB_v2
Preferred
No
Name
β-solamargine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
野巅茄YE DIAN QIESoda-apple Nightshadeβ-solamargine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018328
Tcmid
2002925274
Tcmbank
TCMBANKIN045498
Etcm Ingredient
beta-Solamargine
Itcmdb Generated
ITX-INGREDIENT-73572FEACD2C
Attributes
Merged source attributes and domain-specific metadata.
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@@]4([H])[C@]([H])(O[C@]5(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[
H])C([H])([H])N5[H])[C@@]4([H])C([H])([H])[H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H]
)[C@]([H])(C([H])([H])[H])O8)[C@@]([H])(C([H])([H])O[H])O7
Tcm Name
野巅茄
Tcm Name2
YE DIAN QIE
Mol2 Path
/TCM_database/2003_3d_all/7786.mol2
Reference
6
Tcm Name En
Soda-apple Nightshade
Herb Alias Names
β-solamargine
Molecular Weight
721.440
Molecular Formula
C39H63NO11
Molecular Formula
C39H63NO11
Molecular Formula
C39H63NO11
Fda Maximum Daily Dose (Fdamdd)
0.767
Quantitative Estimate Of Drug Likeness（Qed）
0.206