Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20755
- Core Entity Id
- 26251
- Source Entity Count
- 1
- Preferred Name
- Gsir-1
- Name En
- Pubchem Id
- 11105986
- Smiles Canonical
- CC1CC2C(C1CO)C(=C)C(=O)O2
- Molecular Formula
- C10H14O3
- Molecular Weight
- 182.2190
- Inchikey
- QKOZXKRVOCCFCG-DHJWIAQBSA-N
- Inchi
- InChI=1S/C10H14O3/c1-5-3-8-9(7(5)4-11)6(2)10(12)13-8/h5,7-9,11H,2-4H2,1H3/t5-,7+,8-,9+/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@H]2[C@@H]([C@@H]1CO)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 0.7325
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
GSIR-1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
GSIR-1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gsir-1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gsir-1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
常绿钩吻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG LV GOU WEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Carolina Jasmine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
常绿钩吻CHANG LV GOU WENCarolina Jasmine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028441
Tcmid
9018
Pub Chem
11105986
Tcmbank
TCMBANKIN037663
Etcm Ingredient
GSIR-1
Itcmdb Generated
ITX-INGREDIENT-63F2F79224D3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H14O3/c1-5-3-8-9(7(5)4-11)6(2)10(12)13-8/h5,7-9,11H,2-4H2,1H3/t5-,7+,8-,9+/m0/s1
Mol Wt
182.219
Mol Log P
0.7324999999999999
In Ch Ikey
QKOZXKRVOCCFCG-DHJWIAQBSA-N
Tcm Name
常绿钩吻
Tcm Name2
CHANG LV GOU WEN
Mol2 Path
/TCM_database/2007_3d_all/09019.mol2
Reference
4395
Num Hdonors
1
Tcm Name En
Carolina Jasmine
Drug Likeness
0.48
Num Hacceptors
3
Isomeric Smiles
C[C@H]1C[C@H]2[C@@H]([C@@H]1CO)C(=C)C(=O)O2
Canonical Smiles
CC1CC2C(C1CO)C(=C)C(=O)O2
Molecular Weight
182.090
Molecular Weight
182.22 g/mol
Molecular Formula
C10H14O3
Molecular Formula
C10H14O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.148
Quantitative Estimate Of Drug Likeness（Qed）
0.480