Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15046
- Core Entity Id
- 19889
- Source Entity Count
- 1
- Preferred Name
- Columbianetin propionate
- Name En
- Pubchem Id
- 15389539
- Smiles Canonical
- CCC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3
- Molecular Formula
- C17H18O5
- Molecular Weight
- 302.3260
- Inchikey
- ZHPCIDFYPMOPEF-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C17H18O5/c1-4-14(18)22-17(2,3)13-9-11-12(20-13)7-5-10-6-8-15(19)21-16(10)11/h5-8,13H,4,9H2,1-3H3/t13-/m0/s1
- Isomeric Smiles
- CCC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
- Cas Id
- Ob Score
- Mol Logp
- 2.8283
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Columbianetin Propionate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Columbianetin Propionate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Columbianetin propionate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Columbianetin propionate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Columbianetin propionate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
columbianetin propionate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021299
Npass
NPC170201
Tcmid
3938
Sym Map
SMIT14737
Pub Chem
15389539
Tcmbank
TCMBANKIN037254
Etcm Ingredient
Columbianetin propionate
Itcmdb Generated
ITX-INGREDIENT-EFB6F07538D5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H18O5/c1-4-14(18)22-17(2,3)13-9-11-12(20-13)7-5-10-6-8-15(19)21-16(10)11/h5-8,13H,4,9H2,1-3H3/t13-/m0/s1
Mol Wt
302.326
Smiles
CCC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3
Mol Log P
2.828300000000001
Version
v1,v2
In Ch Ikey
ZHPCIDFYPMOPEF-ZDUSSCGKSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/03938.mol2
Reference
8
Num Hdonors
0
Drug Likeness
0.644
Num Hacceptors
5
Isomeric Smiles
CCC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
Canonical Smiles
CCC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3
Molecular Weight
302.120
Molecular Weight
302.32 g/mol
Molecule Formula
C17H18O5
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.593
Quantitative Estimate Of Drug Likeness（Qed）
0.644