Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21725
- Core Entity Id
- 27334
- Source Entity Count
- 1
- Preferred Name
- Hydrachine a
- Name En
- Pubchem Id
- 15519707
- Smiles Canonical
- C1CC(C2CC(=O)CC(N2C1)N3C=NC4=CC=CC=C4C3=O)O
- Molecular Formula
- C17H19N3O3
- Molecular Weight
- 313.3570
- Inchikey
- AYAIVALJKWTZJV-OWCLPIDISA-N
- Inchi
- InChI=1S/C17H19N3O3/c21-11-8-14-15(22)6-3-7-19(14)16(9-11)20-10-18-13-5-2-1-4-12(13)17(20)23/h1-2,4-5,10,14-16,22H,3,6-9H2/t14-,15+,16-/m1/s1
- Isomeric Smiles
- C1C[C@@H]([C@H]2CC(=O)C[C@H](N2C1)N3C=NC4=CC=CC=C4C3=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0833
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydrachine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydrachine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydrachine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hydrachine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(4R,9S,9aR)-9-hydroxy-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizin-4-yl]quinazolin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(4R,9S,9aR)-9-hydroxy-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizin-4-yl]quinazolin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL470278
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL470278
Role
alias
Source
HERB_v2
Preferred
No
Name
Hidrachine A
Role
alias
Source
HERB_v2
Preferred
No
Name
Hidrachine A
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-[(4R,9S,9aR)-9-hydroxy-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizin-4-yl]quinazolin-4-oneCHEMBL470278Hidrachine A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029653
Npass
NPC102774
Tcmid
9697
Pub Chem
15519707
Tcmbank
TCMBANKIN046481
Etcm Ingredient
Hydrachine A
Itcmdb Generated
ITX-INGREDIENT-5784590E8F7D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H19N3O3/c21-11-8-14-15(22)6-3-7-19(14)16(9-11)20-10-18-13-5-2-1-4-12(13)17(20)23/h1-2,4-5,10,14-16,22H,3,6-9H2/t14-,15+,16-/m1/s1
Mol Wt
313.3570000000001
Smiles
C1CC(C2CC(=O)CC(N2C1)N3C=NC4=CC=CC=C4C3=O)O
Mol Log P
1.0833
In Ch Ikey
AYAIVALJKWTZJV-OWCLPIDISA-N
Mol2 Path
/TCM_database/2007_3d_all/09698.mol2
Reference
3069
Num Hdonors
1
Drug Likeness
0.853
Num Hacceptors
6
Isomeric Smiles
C1C[C@@H]([C@H]2CC(=O)C[C@H](N2C1)N3C=NC4=CC=CC=C4C3=O)O
Canonical Smiles
C1CC(C2CC(=O)CC(N2C1)N3C=NC4=CC=CC=C4C3=O)O
Herb Alias Names
Hidrachine ACHEMBL4702783-[(4R,9S,9aR)-9-hydroxy-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizin-4-yl]quinazolin-4-one
Molecular Weight
313.140
Molecular Weight
313.35 g/mol
Molecular Formula
C17H19N3O3
Molecular Formula
C17H19N3O3
Molecular Formula
C17H19N3O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.950
Quantitative Estimate Of Drug Likeness（Qed）
0.853