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
- 38407
- Core Entity Id
- 64446
- Source Entity Count
- 1
- Preferred Name
- 13-o-acetylbaptifoline
- Name En
- Pubchem Id
- 156996
- Smiles Canonical
- CC(=O)OC1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O
- Molecular Formula
- C17H22N2O3
- Molecular Weight
- 302.3740
- Inchikey
- WOXXKFZZPFAEHI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H22N2O3/c1-11(20)22-14-5-6-18-9-12-7-13(16(18)8-14)10-19-15(12)3-2-4-17(19)21/h2-4,12-14,16H,5-10H2,1H3
- Isomeric Smiles
- CC(=O)OC1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O
- Cas Id
- Ob Score
- Mol Logp
- 1.3615
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
13-O-Acetylbaptifoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13-o-acetylbaptifoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13-o-acetylbaptifoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
13-o-acetylbaptifoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-O-Acetylbaptifoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-O-Acetylbaptifoline
Role
alias
Source
HERB_v2
Preferred
No
Name
13-Acetoxyanagyrine
Role
alias
Source
HERB_v2
Preferred
No
Name
13-Acetoxyanagyrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxo-3,4,5,6-tetradehydrospartein-13-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxo-3,4,5,6-tetradehydrospartein-13-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,14-Methano-2H,11H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-11-one,2-(acetyloxy)-1,3,4,6,7,13,14,14a-octahydro-, (2S,7R,14R,14aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,14-Methano-2H,11H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-11-one,2-(acetyloxy)-1,3,4,6,7,13,14,14a-octahydro-, (2S,7R,14R,14aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
77077-09-9
Role
alias
Source
HERB_v2
Preferred
No
Name
77077-09-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Baptifoline acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Baptifoline acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228950
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228950
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50998347
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50998347
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Acetylbaptifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Acetylbaptifolin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-O-Acetylbaptifoline13-Acetoxyanagyrine2-Oxo-3,4,5,6-tetradehydrospartein-13-yl acetate7,14-Methano-2H,11H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-11-one,2-(acetyloxy)-1,3,4,6,7,13,14,14a-octahydro-, (2S,7R,14R,14aR)-77077-09-9Baptifoline acetateCHEBI:228950DTXSID50998347O-Acetylbaptifolin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001269
Npass
NPC26486
Tcmid
329
Pub Chem
156996
Tcmbank
TCMBANKIN033233
Etcm Ingredient
13-O-Acetylbaptifoline
Itcmdb Generated
ITX-INGREDIENT-5A0C9894E132
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H22N2O3/c1-11(20)22-14-5-6-18-9-12-7-13(16(18)8-14)10-19-15(12)3-2-4-17(19)21/h2-4,12-14,16H,5-10H2,1H3
Mol Wt
302.374
Smiles
CC(=O)OC1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O
Mol Log P
1.3615
In Ch Ikey
WOXXKFZZPFAEHI-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.735
Num Hacceptors
5
Isomeric Smiles
CC(=O)OC1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O
Canonical Smiles
CC(=O)OC1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O
Herb Alias Names
13-Acetoxyanagyrine77077-09-9O-AcetylbaptifolinBaptifoline acetate(-)-O-AcetylbaptifolineDTXSID50998347CHEBI:2289507,14-Methano-2H,11H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-11-one,2-(acetyloxy)-1,3,4,6,7,13,14,14a-octahydro-, (2S,7R,14R,14aR)-2-Oxo-3,4,5,6-tetradehydrospartein-13-yl acetate
Molecular Weight
302.160
Molecular Formula
C17H22N2O3
Molecular Formula
C17H22N2O3
Molecular Formula
C17H22N2O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.963
Quantitative Estimate Of Drug Likeness（Qed）
0.735