Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36615
- Core Entity Id
- 43893
- Source Entity Count
- 1
- Preferred Name
- Vobasine
- Name En
- Pubchem Id
- 101281359
- Smiles Canonical
- CC=C1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C
- Molecular Formula
- C21H24N2O3
- Molecular Weight
- 352.4340
- Inchikey
- TYPMTMPLTVSOBU-BGUKETDVSA-N
- Inchi
- InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17+,19?/m0/s1
- Isomeric Smiles
- C/C=C\1/CN([C@@H]2CC3=C(C(=O)C[C@@H]1C2C(=O)OC)NC4=CC=CC=C34)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9625
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vobasine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vobasine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vobasine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vobasine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vobasine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vobasine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
夹竹桃科属（夹竹桃科）
Role
TCM_name
Source
TCMBank
Preferred
No
Name
family Apocynaceae spp. (Apocynaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
2134-83-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2134-83-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50378856
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50378856
Role
alias
Source
SymMap_v2
Preferred
No
Name
C09253
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09253
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1628271
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1628271
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (1R,14R,15E)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1R,14R,15E)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vobasine
Role
alias
Source
TCMBank
Preferred
No
Name
Vobasine
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
夹竹桃科属（夹竹桃科）family Apocynaceae spp. (Apocynaceae)2134-83-0BDBM50378856C09253CHEMBL1628271Methyl (1R,14R,15E)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048154
Tcmid
22586
Sym Map
SMIT18199
Tcm Id
20889
Pub Chem
1012813591244491520840254261953013203695281415537472264368249548898
Tcmbank
TCMBANKIN041204
Etcm Ingredient
Vobasine
Itcmdb Generated
ITX-INGREDIENT-52558E50FA79
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17+,19?/m0/s1
Mol Wt
352.434
Mol Log P
2.962500000000001
Version
v1,v2
In Ch Ikey
TYPMTMPLTVSOBU-BGUKETDVSA-N
Suppress
0
Tcm Name
夹竹桃科属（夹竹桃科）
Tcm Name2
family Apocynaceae spp. (Apocynaceae)
Mol2 Path
/TCM_database/2007_3d_all/22602.mol2
Reference
658, 660
Num Hdonors
1
Drug Likeness
0.633
Num Hacceptors
4
Isomeric Smiles
C/C=C\1/CN([C@@H]2CC3=C(C(=O)C[C@@H]1C2C(=O)OC)NC4=CC=CC=C34)C
Canonical Smiles
CC=C1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C
Herb Alias Names
Methyl (1R,14R,15E)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate2134-83-0C09253
Molecular Weight
352.180
Molecular Weight
352.4 g/mol
Molecular Formula
C21H24N2O3
Molecular Formula
C21H24N2O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.913
Quantitative Estimate Of Drug Likeness（Qed）
0.633