IngredientID 2653
(2s,12br)-methyl 2-((e)-1-oxobut-2-en-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
C21H22N2O3
Relationship Network
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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2653
- Core Entity Id
- 6137
- Source Entity Count
- 1
- Preferred Name
- (2s,12br)-methyl 2-((e)-1-oxobut-2-en-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C21H22N2O3
- Molecular Weight
- 350.4500
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- 42.0688
- Mol Logp
- Num H Donors
- Num H Acceptors
- Num Rotatable Bonds
- Drug Likeness
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,12Br)-Methyl 2-((E)-1-Oxobut-2-En-2-Yl)-1,2,6,7,12,12B-Hexahydroindolo[2,3-A]Quinolizine-3-Carboxylate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,12Br)-Methyl 2-((E)-1-Oxobut-2-En-2-Yl)-1,2,6,7,12,12B-Hexahydroindolo[2,3-A]Quinolizine-3-Carboxylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,12bR)-methyl 2-((E)-1-oxobut-2-en-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,12bR)-methyl 2-((E)-1-oxobut-2-en-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,12br)-methyl 2-((e)-1-oxobut-2-en-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,12br)-methyl 2-((e)-1-oxobut-2-en-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006561
Tcmsp
MOL008482
Sym Map
SMIT09767
Tcmbank
TCMBANKIN028329
Etcm Ingredient
(2S,12bR)-methyl 2-((E)-1-oxobut-2-en-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
Itcmdb Generated
ITX-INGREDIENT-F15B710A32C6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v1,v2
Ob Score
42.0687879842.06878842.069
Suppress
0
Molecule Weight
350.45
Molecular Weight
350.160
Molecular Weight
350.45
Molecular Formula
C21H22N2O3
Fda Maximum Daily Dose (Fdamdd)
0.990
Quantitative Estimate Of Drug Likeness（Qed）
0.524