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
- 20854
- Core Entity Id
- 26362
- Source Entity Count
- 1
- Preferred Name
- Gymconopin b
- Name En
- Pubchem Id
- 11302483
- Smiles Canonical
- COC1=C(C(=C2C(=C1)CCC3=C2C(=CC=C3)O)O)CC4=CC=C(C=C4)O
- Molecular Formula
- C22H20O4
- Molecular Weight
- 348.3980
- Inchikey
- WZPDRMHOGQFMFP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H20O4/c1-26-19-12-15-8-7-14-3-2-4-18(24)20(14)21(15)22(25)17(19)11-13-5-9-16(23)10-6-13/h2-6,9-10,12,23-25H,7-8,11H2,1H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)CCC3=C2C(=CC=C3)O)O)CC4=CC=C(C=C4)O
- Cas Id
- Ob Score
- Mol Logp
- 4.1684
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gymconopin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gymconopin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gymconopin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gymconopin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
手掌参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHOU ZHANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Conic Gymnadenia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
手掌参SHOU ZHANG SHENConic Gymnadenia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028570
Npass
NPC274176
Tcmid
9099
Pub Chem
11302483
Tcmbank
TCMBANKIN037197
Etcm Ingredient
Gymconopin B
Itcmdb Generated
ITX-INGREDIENT-AFFC46AE719B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H20O4/c1-26-19-12-15-8-7-14-3-2-4-18(24)20(14)21(15)22(25)17(19)11-13-5-9-16(23)10-6-13/h2-6,9-10,12,23-25H,7-8,11H2,1H3
Mol Wt
348.398
Mol Log P
4.168400000000005
In Ch Ikey
WZPDRMHOGQFMFP-UHFFFAOYSA-N
Tcm Name
手掌参
Tcm Name2
SHOU ZHANG SHEN
Mol2 Path
/TCM_database/2007_3d_all/09100.mol2
Reference
5022
Num Hdonors
3
Tcm Name En
Conic Gymnadenia
Drug Likeness
0.664
Num Hacceptors
4
Isomeric Smiles
COC1=C(C(=C2C(=C1)CCC3=C2C(=CC=C3)O)O)CC4=CC=C(C=C4)O
Canonical Smiles
COC1=C(C(=C2C(=C1)CCC3=C2C(=CC=C3)O)O)CC4=CC=C(C=C4)O
Molecular Weight
348.140
Molecular Weight
348.4 g/mol
Molecular Formula
C22H20O4
Molecular Formula
C22H20O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.257
Quantitative Estimate Of Drug Likeness（Qed）
0.664