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
- 20752
- Core Entity Id
- 26248
- Source Entity Count
- 1
- Preferred Name
- Gs-1
- Name En
- Pubchem Id
- 12070887
- Smiles Canonical
- CC(=O)C1=NC2CC3(C4C(C1C2CO4)O)C5=C(C=C(C=C5)OC)N(C3=O)OC
- Molecular Formula
- C20H22N2O6
- Molecular Weight
- 386.4040
- Inchikey
- XTCNHYCPNSGXRX-PXUXMEPPSA-N
- Inchi
- InChI=1S/C20H22N2O6/c1-9(23)16-15-11-8-28-18(17(15)24)20(7-13(11)21-16)12-5-4-10(26-2)6-14(12)22(27-3)19(20)25/h4-6,11,13,15,17-18,24H,7-8H2,1-3H3/t11-,13+,15-,17-,18-,20+/m1/s1
- Isomeric Smiles
- CC(=O)C1=N[C@H]2C[C@@]3([C@H]4[C@@H]([C@@H]1[C@@H]2CO4)O)C5=C(C=C(C=C5)OC)N(C3=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.6490
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
GS-1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
GS-1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gs-1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gs-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
Name
XTCNHYCPNSGXRX-PXUXMEPPSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
XTCNHYCPNSGXRX-PXUXMEPPSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
常绿钩吻CHANG LV GOU WENCarolina JasmineXTCNHYCPNSGXRX-PXUXMEPPSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028438
Tcmid
9015
Pub Chem
1207088786346619
Tcmbank
TCMBANKIN044689
Etcm Ingredient
GS-1
Itcmdb Generated
ITX-INGREDIENT-6327702D87D8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22N2O6/c1-9(23)16-15-11-8-28-18(17(15)24)20(7-13(11)21-16)12-5-4-10(26-2)6-14(12)22(27-3)19(20)25/h4-6,11,13,15,17-18,24H,7-8H2,1-3H3/t11-,13+,15-,17-,18-,20+/m1/s1
Mol Wt
386.4040000000002
Mol Log P
0.6489999999999998
In Ch Ikey
XTCNHYCPNSGXRX-PXUXMEPPSA-N
Tcm Name
常绿钩吻
Tcm Name2
CHANG LV GOU WEN
Mol2 Path
/TCM_database/2007_3d_all/09016.mol2
Reference
4395
Num Hdonors
1
Tcm Name En
Carolina Jasmine
Drug Likeness
0.819
Num Hacceptors
7
Isomeric Smiles
CC(=O)C1=N[C@H]2C[C@@]3([C@H]4[C@@H]([C@@H]1[C@@H]2CO4)O)C5=C(C=C(C=C5)OC)N(C3=O)OC
Canonical Smiles
CC(=O)C1=NC2CC3(C4C(C1C2CO4)O)C5=C(C=C(C=C5)OC)N(C3=O)OC
Herb Alias Names
XTCNHYCPNSGXRX-PXUXMEPPSA-N
Molecular Weight
398.150
Molecular Weight
197.23 g/mol
Molecular Formula
C21H22N2O6
Molecular Formula
C20H22N2O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.905
Quantitative Estimate Of Drug Likeness（Qed）
0.803