ITCMDBv1
IngredientID 3208

3-[(3r,9s,9ar)-9-hydroxy-2-keto-quinolizidin-3-yl]quinazolin-4-one

C17H19N3O3

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3208
Core Entity Id
6752
Source Entity Count
1
Preferred Name
3-[(3r,9s,9ar)-9-hydroxy-2-keto-quinolizidin-3-yl]quinazolin-4-one
Name En
Pubchem Id
21589719
Smiles Canonical
C1CC(C2CC(=O)C(CN2C1)N3C=NC4=CC=CC=C4C3=O)O
Molecular Formula
C17H19N3O3
Molecular Weight
313.3570
Inchikey
NWZWZNPJFOBDSB-KFWWJZLASA-N
Inchi
InChI=1S/C17H19N3O3/c21-15-6-3-7-19-9-14(16(22)8-13(15)19)20-10-18-12-5-2-1-4-11(12)17(20)23/h1-2,4-5,10,13-15,21H,3,6-9H2/t13-,14-,15+/m1/s1
Isomeric Smiles
C1C[C@@H]([C@H]2CC(=O)[C@@H](CN2C1)N3C=NC4=CC=CC=C4C3=O)O
Cas Id
Ob Score
52.2108
Mol Logp
0.7357
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.8400
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3-[(3R,9S,9Ar)-9-Hydroxy-2-Keto-Quinolizidin-3-Yl]Quinazolin-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-[(3R,9S,9Ar)-9-Hydroxy-2-Keto-Quinolizidin-3-Yl]Quinazolin-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-[(3R,9S,9aR)-9-hydroxy-2-keto-quinolizidin-3-yl]quinazolin-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(3r,9s,9ar)-9-hydroxy-2-keto-quinolizidin-3-yl]quinazolin-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-[(3r,9s,9ar)-9-hydroxy-2-keto-quinolizidin-3-yl]quinazolin-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-[(3R,9S,9aR)-9-hydroxy-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizin-3-yl]-4-quinazolinone
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(3R,9S,9aR)-9-hydroxy-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizin-3-yl]quinazolin-4-one
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-[(3R,9S,9aR)-9-hydroxy-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizin-3-yl]-4-quinazolinone3-[(3R,9S,9aR)-9-hydroxy-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizin-3-yl]quinazolin-4-one

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007207
Tcmsp
MOL008191
Sym Map
SMIT09510
Pub Chem
21589719
Tcmbank
TCMBANKIN018615

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C17H19N3O3/c21-15-6-3-7-19-9-14(16(22)8-13(15)19)20-10-18-12-5-2-1-4-11(12)17(20)23/h1-2,4-5,10,13-15,21H,3,6-9H2/t13-,14-,15+/m1/s1
Mol Wt
313.3570000000001
Mol Log P
0.7356999999999998
Version
v1,v2
In Ch Ikey
NWZWZNPJFOBDSB-KFWWJZLASA-N
Ob Score
52.21075852.2107581952.211
Suppress
0
Num Hdonors
1
Drug Likeness
0.84
Num Hacceptors
6
Isomeric Smiles
C1C[C@@H]([C@H]2CC(=O)[C@@H](CN2C1)N3C=NC4=CC=CC=C4C3=O)O
Molecule Weight
313.39
Canonical Smiles
C1CC(C2CC(=O)C(CN2C1)N3C=NC4=CC=CC=C4C3=O)O
Molecular Weight
313.39
Molecular Formula
C17H19N3O3
Num Rotatable Bonds
1