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
- 13187
- Core Entity Id
- 17827
- Source Entity Count
- 1
- Preferred Name
- Bupleurotoxin
- Name En
- Pubchem Id
- 44613554
- Smiles Canonical
- CCCC(CCC=CC=CC#CC#CC=CCO)O
- Molecular Formula
- C17H22O2
- Molecular Weight
- 258.3610
- Inchikey
- UPXPHJXYZGEBCW-PFTJZPSUSA-N
- Inchi
- InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11-/t17-/m0/s1
- Isomeric Smiles
- CCC[C@@H](CC/C=C/C=C/C#CC#C/C=C\CO)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5953
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bupleurotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bupleurotoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bupleurotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bupleurotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-BUPLEUROTOXIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-BUPLEUROTOXIN
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z,8E,10E,14S)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z,8E,10E,14S)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
111128-27-9
Role
alias
Source
HERB_v2
Preferred
No
Name
111128-27-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
14-Hydroxy-bupleurynol
Role
alias
Source
HERB_v2
Preferred
No
Name
14-Hydroxy-bupleurynol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, (14S,2Z,8E,10E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, (14S,2Z,8E,10E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, (Z,E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, (Z,E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
47M62W36U4
Role
alias
Source
HERB_v2
Preferred
No
Name
47M62W36U4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1092811
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1092811
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-47M62W36U4
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-47M62W36U4
Role
alias
Source
HERB_v2
Preferred
No
Name
2,8,10-heptadecatriene-4,6-diyne-1,14-diol; (2z,8e,10e,14ξ)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(+)-BUPLEUROTOXIN(2Z,8E,10E,14S)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol111128-27-914-Hydroxy-bupleurynol2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, (14S,2Z,8E,10E)-2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, (Z,E,E)-47M62W36U4CHEMBL1092811UNII-47M62W36U42,8,10-heptadecatriene-4,6-diyne-1,14-diol; (2z,8e,10e,14ξ)-form
Cross References
Trusted external identifiers retained for this final record.
Cas
111128-27-9
Herb
HBIN019044HBIN005041
Npass
NPC59408
Tcmid
2757
Tcm Id
8804
Pub Chem
44613554
Tcmbank
TCMBANKIN018723TCMBANKIN028084
Etcm Ingredient
Bupleurotoxin
Itcmdb Generated
ITX-INGREDIENT-C863CA561A48
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11-/t17-/m0/s1
Mol Wt
258.361
Smiles
CCCC(CCC=CC=CC#CC#CC=CCO)O
Mol Log P
2.595300000000002
In Ch Ikey
UPXPHJXYZGEBCW-PFTJZPSUSA-N
Num Hdonors
2
Drug Likeness
0.544
Num Hacceptors
2
Isomeric Smiles
CCC[C@@H](CC/C=C/C=C/C#CC#C/C=C\CO)O
Canonical Smiles
CCCC(CCC=CC=CC#CC#CC=CCO)O
Herb Alias Names
111128-27-914-Hydroxy-bupleurynolUNII-47M62W36U4(+)-BUPLEUROTOXIN47M62W36U4(2Z,8E,10E,14S)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, (Z,E,E)-2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, (14S,2Z,8E,10E)-CHEMBL1092811
Molecular Weight
258.160
Molecular Weight
258.35 g/mol
Molecular Formula
C17H22O2
Molecular Formula
C17H22O2
Molecular Formula
C17H22O2
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.906
Quantitative Estimate Of Drug Likeness（Qed）
0.544