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
- 20754
- Core Entity Id
- 26250
- Source Entity Count
- 1
- Preferred Name
- Gs-3
- Name En
- Pubchem Id
- 101751032
- Smiles Canonical
- CCC(=O)C12C3COC(C1O)C4(CC3N2)C5=C(C=C(C=C5)OC)N(C4=O)OC
- Molecular Formula
- C20H24N2O6
- Molecular Weight
- 388.4200
- Inchikey
- USWBRERBVGYKQZ-YRESBMFHSA-N
- Inchi
- InChI=1S/C20H24N2O6/c1-4-15(23)20-12-9-28-17(16(20)24)19(8-13(12)21-20)11-6-5-10(26-2)7-14(11)22(27-3)18(19)25/h5-7,12-13,16-17,21,24H,4,8-9H2,1-3H3/t12-,13-,16-,17+,19-,20+/m0/s1
- Isomeric Smiles
- CCC(=O)[C@]12[C@H]3CO[C@H]([C@@H]1O)[C@]4(C[C@@H]3N2)C5=C(C=C(C=C5)OC)N(C4=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.3103
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
GS-3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
GS-3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gs-3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gs-3
Role
preferred
Source
HERB_v2
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
Name
USWBRERBVGYKQZ-YRESBMFHSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
USWBRERBVGYKQZ-YRESBMFHSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
常绿钩吻CHANG LV GOU WENCarolina JasmineUSWBRERBVGYKQZ-YRESBMFHSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028440
Npass
NPC189340
Tcmid
9017
Pub Chem
101751032
Tcmbank
TCMBANKIN039786
Etcm Ingredient
GS-3
Itcmdb Generated
ITX-INGREDIENT-6E87BE331B72
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24N2O6/c1-4-15(23)20-12-9-28-17(16(20)24)19(8-13(12)21-20)11-6-5-10(26-2)7-14(11)22(27-3)18(19)25/h5-7,12-13,16-17,21,24H,4,8-9H2,1-3H3/t12-,13-,16-,17+,19-,20+/m0/s1
Mol Wt
388.4200000000002
Mol Log P
0.3103000000000002
In Ch Ikey
USWBRERBVGYKQZ-YRESBMFHSA-N
Tcm Name
常绿钩吻
Tcm Name2
CHANG LV GOU WEN
Mol2 Path
/TCM_database/2007_3d_all/09018.mol2
Reference
4395
Num Hdonors
2
Tcm Name En
Carolina Jasmine
Drug Likeness
0.766
Num Hacceptors
7
Isomeric Smiles
CCC(=O)[C@]12[C@H]3CO[C@H]([C@@H]1O)[C@]4(C[C@@H]3N2)C5=C(C=C(C=C5)OC)N(C4=O)OC
Canonical Smiles
CCC(=O)C12C3COC(C1O)C4(CC3N2)C5=C(C=C(C=C5)OC)N(C4=O)OC
Herb Alias Names
USWBRERBVGYKQZ-YRESBMFHSA-N
Molecular Weight
400.160
Molecular Weight
388.4 g/mol
Molecular Formula
C21H24N2O6
Molecular Formula
C20H24N2O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.966
Quantitative Estimate Of Drug Likeness（Qed）
0.751