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
- 20853
- Core Entity Id
- 26361
- Source Entity Count
- 1
- Preferred Name
- Gymconopin a
- Name En
- Pubchem Id
- 11290991
- Smiles Canonical
- COC1=C(C2=C(C(=C1)O)C3=C(CC2)C=CC=C3O)CC4=CC=C(C=C4)O
- Molecular Formula
- C22H20O4
- Molecular Weight
- 348.3980
- Inchikey
- AONJBADGZUCIGR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H20O4/c1-26-20-12-19(25)22-16(10-7-14-3-2-4-18(24)21(14)22)17(20)11-13-5-8-15(23)9-6-13/h2-6,8-9,12,23-25H,7,10-11H2,1H3
- Isomeric Smiles
- COC1=C(C2=C(C(=C1)O)C3=C(CC2)C=CC=C3O)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 A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gymconopin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gymconopin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gymconopin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028569
Tcmid
9098
Pub Chem
11290991
Tcmbank
TCMBANKIN047633
Etcm Ingredient
Gymconopin A
Itcmdb Generated
ITX-INGREDIENT-ED0757DBCEDC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H20O4/c1-26-20-12-19(25)22-16(10-7-14-3-2-4-18(24)21(14)22)17(20)11-13-5-8-15(23)9-6-13/h2-6,8-9,12,23-25H,7,10-11H2,1H3
Mol Wt
348.398
Smiles
COC1=C(C2=C(C(=C1)O)C3=C(CC2)C=CC=C3O)CC4=CC=C(C=C4)O
Mol Log P
4.168400000000003
In Ch Ikey
AONJBADGZUCIGR-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/09099.mol2
Reference
5022
Num Hdonors
3
Drug Likeness
0.664
Num Hacceptors
4
Isomeric Smiles
COC1=C(C2=C(C(=C1)O)C3=C(CC2)C=CC=C3O)CC4=CC=C(C=C4)O
Canonical Smiles
COC1=C(C2=C(C(=C1)O)C3=C(CC2)C=CC=C3O)CC4=CC=C(C=C4)O
Molecular Weight
348.140
Molecular Weight
348.4 g/mol
Molecular Formula
C22H20O4
Molecular Formula
C22H20O4
Molecular Formula
C22H20O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.252
Quantitative Estimate Of Drug Likeness（Qed）
0.664