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
- 13182
- Core Entity Id
- 17820
- Source Entity Count
- 1
- Preferred Name
- Bupleuronol
- Name En
- Pubchem Id
- 46881232
- Smiles Canonical
- CCCC(=O)CCC=CC=CC#CC#CC=CCO
- Molecular Formula
- C17H20O2
- Molecular Weight
- 256.3450
- Inchikey
- ORKCFSINEADMSV-VJWXCIGJSA-N
- Inchi
- InChI=1S/C17H20O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,18H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11-
- Isomeric Smiles
- CCCC(=O)CC/C=C/C=C/C#CC#C/C=C\CO
- Cas Id
- Ob Score
- Mol Logp
- 2.8035
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bupleuronol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bupleuronol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bupleuronol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bupleuronol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
111128-28-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
111128-28-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1077019
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1077019
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,8,10-heptadecatriene-4,6-diyne-1,14-diol; (2z,8e,10e,14ξ)-form,14-ketone
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-one111128-28-0CHEMBL10770192,8,10-heptadecatriene-4,6-diyne-1,14-diol; (2z,8e,10e,14ξ)-form,14-ketone
Cross References
Trusted external identifiers retained for this final record.
Cas
111128-28-0
Herb
HBIN019039HBIN005043
Npass
NPC61177
Tcmid
2752
Tcm Id
8802
Pub Chem
46881232
Tcmbank
TCMBANKIN045042TCMBANKIN035654
Etcm Ingredient
Bupleuronol
Itcmdb Generated
ITX-INGREDIENT-1BC7AE7B6587
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H20O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,18H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11-
Mol Wt
256.345
Smiles
CCCC(=O)CCC=CC=CC#CC#CC=CCO
Mol Log P
2.803500000000002
In Ch Ikey
ORKCFSINEADMSV-VJWXCIGJSA-N
Mol2 Path
/TCM_database/2007_3d_all/02752.mol2
Reference
81, 1521
Num Hdonors
1
Drug Likeness
0.562
Num Hacceptors
2
Isomeric Smiles
CCCC(=O)CC/C=C/C=C/C#CC#C/C=C\CO
Canonical Smiles
CCCC(=O)CCC=CC=CC#CC#CC=CCO
Herb Alias Names
(7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-one111128-28-0CHEMBL1077019
Molecular Weight
256.150
Molecular Weight
256.34 g/mol
Molecular Formula
C17H20O2
Molecular Formula
C17H20O2
Molecular Formula
C17H20O2
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.441
Quantitative Estimate Of Drug Likeness（Qed）
0.562