Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13983
- Core Entity Id
- 18710
- Source Entity Count
- 1
- Preferred Name
- Celabenzine
- Name En
- Pubchem Id
- 442847
- Smiles Canonical
- C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
- Molecular Formula
- C23H29N3O2
- Molecular Weight
- 379.5040
- Inchikey
- LSYKFBZWBDMZLQ-NRFANRHFSA-N
- Inchi
- InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27)/t21-/m0/s1
- Isomeric Smiles
- C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
- Cas Id
- 53938-08-2
- Ob Score
- 101.8826
- Mol Logp
- 3.1499
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Celabenzine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Celabenzine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Celabenzine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Celabenzine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Celabenzine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-9-benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-9-benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
53938-08-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
53938-08-2
Role
alias
Source
HERB_v2
Preferred
No
Name
9-benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9DIB
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DIB
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NB02H
Role
alias
Source
TCMBank
Preferred
No
Name
C10578
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10578
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132335
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132335
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50283068
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50283068
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70331974
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70331974
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106115
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106115
Role
alias
Source
itcmdb_public
Preferred
No
Name
celabazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
celabazine
Role
alias
Source
HERB_v2
Preferred
No
Name
celabenzine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-9-benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-one53938-08-29-benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-oneAC1L9DIBAC1NB02HC10578CHEBI:132335DTXCID50283068DTXSID70331974Q27106115celabazine
Cross References
Trusted external identifiers retained for this final record.
Cas
53938-08-2
Herb
HBIN020019
Tcmid
3356
Tcmsp
MOL005314
Sym Map
SMIT07091SMIT14609
Pub Chem
442847
Tcmbank
TCMBANKIN019355
Etcm Ingredient
Celabenzine
Itcmdb Generated
ITX-INGREDIENT-2A6B7B5AE4F6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27)/t21-/m0/s1
Mol Wt
379.5040000000001
Cas Id
53938-08-2
Smiles
C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
Mol Log P
3.149900000000001
Version
v1,v2
In Ch Ikey
LSYKFBZWBDMZLQ-NRFANRHFSA-N
Ob Score
101.882595101.8825954101.883
Suppress
1
Num Hdonors
2
Drug Likeness
0.843
Num Hacceptors
3
Isomeric Smiles
C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
Molecule Weight
379.55
Canonical Smiles
C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
Herb Alias Names
(2S)-9-benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-onecelabazine53938-08-2CHEBI:132335DTXSID70331974C10578AC1L9DIBDTXCID50283068Q27106115
Molecular Weight
379.230
Molecular Weight
379.5
Molecule Formula
C23H29N3O2
Molecular Formula
C23H29N3O2
Molecular Formula
C23H29N3O2
Molecular Formula
C23H29N3O2
Num Rotatable Bonds
2
Link Ingredient Id
7091.0
Fda Maximum Daily Dose (Fdamdd)
0.516
Quantitative Estimate Of Drug Likeness（Qed）
0.843