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
- 20614
- Core Entity Id
- 26094
- Source Entity Count
- 1
- Preferred Name
- Gobicusin b
- Name En
- Pubchem Id
- 11243832
- Smiles Canonical
- COC1=CC=C(C=C1)OCC=CC#CC2=CC(=C(C=C2)OC)O
- Molecular Formula
- C19H18O4
- Molecular Weight
- 310.3490
- Inchikey
- GCOPERJEGNDWNY-HWKANZROSA-N
- Inchi
- InChI=1S/C19H18O4/c1-21-16-8-10-17(11-9-16)23-13-5-3-4-6-15-7-12-19(22-2)18(20)14-15/h3,5,7-12,14,20H,13H2,1-2H3/b5-3+
- Isomeric Smiles
- COC1=CC=C(C=C1)OC/C=C/C#CC2=CC(=C(C=C2)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3961
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gobicusin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gobicusin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gobicusin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gobicusin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028266
Tcmid
8903
Pub Chem
11243832
Tcmbank
TCMBANKIN048993
Etcm Ingredient
Gobicusin B
Itcmdb Generated
ITX-INGREDIENT-C4B277755554
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H18O4/c1-21-16-8-10-17(11-9-16)23-13-5-3-4-6-15-7-12-19(22-2)18(20)14-15/h3,5,7-12,14,20H,13H2,1-2H3/b5-3+
Mol Wt
310.349
Smiles
COC1=CC=C(C=C1)OCC=CC#CC2=CC(=C(C=C2)OC)O
Mol Log P
3.396100000000003
In Ch Ikey
GCOPERJEGNDWNY-HWKANZROSA-N
Mol2 Path
/TCM_database/2007_3d_all/08904.mol2
Reference
4975
Num Hdonors
1
Drug Likeness
0.86
Num Hacceptors
4
Isomeric Smiles
COC1=CC=C(C=C1)OC/C=C/C#CC2=CC(=C(C=C2)OC)O
Canonical Smiles
COC1=CC=C(C=C1)OCC=CC#CC2=CC(=C(C=C2)OC)O
Molecular Weight
310.120
Molecular Formula
C19H18O4
Molecular Formula
C19H18O4
Molecular Formula
C19H18O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.039
Quantitative Estimate Of Drug Likeness（Qed）
0.860