Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9455
- Core Entity Id
- 13677
- Source Entity Count
- 1
- Preferred Name
- Acetyl-bupleurotoxin
- Name En
- Pubchem Id
- 6435768
- Smiles Canonical
- CCCC(CCC=CC=CC#CC#CC=CCO)OC(=O)C
- Molecular Formula
- C19H24O3
- Molecular Weight
- 300.3980
- Inchikey
- SFZVRHWQKJMBGD-XHWFXLNJSA-N
- Inchi
- InChI=1S/C19H24O3/c1-3-15-19(22-18(2)21)16-13-11-9-7-5-4-6-8-10-12-14-17-20/h5,7,9,11-12,14,19-20H,3,13,15-17H2,1-2H3/b7-5+,11-9+,14-12-
- Isomeric Smiles
- CCCC(CC/C=C/C=C/C#CC#C/C=C\CO)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1661
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetyl-bupleurotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetyl-bupleurotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetyl-bupleurotoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
acetyl-bupleurotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(7E,9E,15Z)-17-HYDROXYHEPTADECA-7,9,15-TRIEN-11,13-DIYN-4-YL ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
111128-30-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
111128-30-4
Role
alias
Source
HERB_v2
Preferred
No
Name
14-Acetoxy-bupleurynol
Role
alias
Source
HERB_v2
Preferred
No
Name
14-Acetoxy-bupleurynol
Role
alias
Source
itcmdb_public
Preferred
No
Name
14-Acetoxybupleurotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
14-Acetoxybupleurotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
14-Carbonyl-bupleurynol
Role
alias
Source
HERB_v2
Preferred
No
Name
14-Carbonyl-bupleurynol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, 14-ACETATE, (Z,E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, 14-ACETATE, (Z,E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(Methylsulfonyloxy)tetrahydropyran
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(Methylsulfonyloxy)tetrahydropyran
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylbupleurotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylbupleurotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methanesulfonic Acid Tetrahydropyran-4-yl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Methanesulfonic Acid Tetrahydropyran-4-yl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrahydro-2H-pyran-4-ol Methanesulfonate
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrahydro-2H-pyran-4-ol Methanesulfonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(7E,9E,15Z)-17-HYDROXYHEPTADECA-7,9,15-TRIEN-11,13-DIYN-4-YL ACETATE111128-30-414-Acetoxy-bupleurynol14-Acetoxybupleurotoxin14-Carbonyl-bupleurynol2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, 14-ACETATE, (Z,E,E)-4-(Methylsulfonyloxy)tetrahydropyranAcetylbupleurotoxinMethanesulfonic Acid Tetrahydropyran-4-yl EsterTetrahydro-2H-pyran-4-ol Methanesulfonate[(7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014461
Npass
NPC162558
Tcmid
340
Pub Chem
6435768
Tcmbank
TCMBANKIN021068
Etcm Ingredient
Acetyl-bupleurotoxin
Itcmdb Generated
ITX-INGREDIENT-86B61414C115
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24O3/c1-3-15-19(22-18(2)21)16-13-11-9-7-5-4-6-8-10-12-14-17-20/h5,7,9,11-12,14,19-20H,3,13,15-17H2,1-2H3/b7-5+,11-9+,14-12-
Mol Wt
300.3980000000001
Smiles
CCCC(CCC=CC=CC#CC#CC=CCO)OC(=O)C
Mol Log P
3.166100000000002
In Ch Ikey
SFZVRHWQKJMBGD-XHWFXLNJSA-N
Num Hdonors
1
Drug Likeness
0.425
Num Hacceptors
3
Isomeric Smiles
CCCC(CC/C=C/C=C/C#CC#C/C=C\CO)OC(=O)C
Canonical Smiles
CCCC(CCC=CC=CC#CC#CC=CCO)OC(=O)C
Herb Alias Names
Acetylbupleurotoxin14-Acetoxybupleurotoxin111128-30-4[(7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate14-Carbonyl-bupleurynol14-Acetoxy-bupleurynol(7E,9E,15Z)-17-HYDROXYHEPTADECA-7,9,15-TRIEN-11,13-DIYN-4-YL ACETATETetrahydro-2H-pyran-4-ol Methanesulfonate4-(Methylsulfonyloxy)tetrahydropyranMethanesulfonic Acid Tetrahydropyran-4-yl Ester2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, 14-ACETATE, (Z,E,E)-
Molecular Weight
314.190
Molecular Weight
300.4 g/mol
Molecular Formula
C20H26O3
Molecular Formula
C19H24O3
Molecular Formula
C19H24O3
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.936
Quantitative Estimate Of Drug Likeness（Qed）
0.306