Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33830
- Core Entity Id
- 40800
- Source Entity Count
- 1
- Preferred Name
- S(-)-secobarbital
- Name En
- Pubchem Id
- 30019
- Smiles Canonical
- CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
- Molecular Formula
- C12H18N2O3
- Molecular Weight
- 238.2870
- Inchikey
- KQPKPCNLIDLUMF-QMMMGPOBSA-N
- Inchi
- InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m0/s1
- Isomeric Smiles
- CCC[C@H](C)C1(C(=O)NC(=O)NC1=O)CC=C
- Cas Id
- 20224-45-7
- Ob Score
- 86.9380
- Mol Logp
- 1.3511
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
S(-)-Secobarbital
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
S(-)-Secobarbital
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
S(-)-Secobarbital
Role
preferred
Source
TCMBank
Preferred
Yes
Name
S(-)-Secobarbital
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
S(-)-secobarbital
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
S(-)-secobarbital
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, (S)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
20224-45-7
Role
alias
Source
HERB_v2
Preferred
No
Name
20224-45-7
Role
alias
Source
TCMBank
Preferred
No
Name
20224-45-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Role
alias
Source
TCMBank
Preferred
No
Name
5-allyl-5-[(1S)-1-methylbutyl]barbituric acid
Role
alias
Source
TCMBank
Preferred
No
Name
5-allyl-5-[(1S)-1-methylbutyl]hexahydropyrimidine-2,4,6-trione
Role
alias
Source
TCMBank
Preferred
No
Name
BARBITURIC ACID, 5-ALLYL-5-(1-METHYLBUTYL)-, (S)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BARBITURIC ACID, 5-ALLYL-5-(1-METHYLBUTYL)-, (S)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
BARBITURIC ACID, 5-ALLYL-5-(1-METHYLBUTYL)-, (S)-(-)-
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID2048874
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID2048874
Role
alias
Source
HERB_v2
Preferred
No
Name
FG3SCI1960
Role
alias
Source
itcmdb_public
Preferred
No
Name
FG3SCI1960
Role
alias
Source
HERB_v2
Preferred
No
Name
Quinal barbitone
Role
alias
Source
HERB_v2
Preferred
No
Name
Quinal barbitone
Role
alias
Source
itcmdb_public
Preferred
No
Name
R-(+)-Secobarbital
Role
alias
Source
itcmdb_public
Preferred
No
Name
R-(+)-Secobarbital
Role
alias
Source
HERB_v2
Preferred
No
Name
S(-)-5-Allyl-5-(1-methylbutyl)-barbituric acid
Role
alias
Source
TCMBank
Preferred
No
Name
Secobarbital, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Secobarbital, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-FG3SCI1960
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-FG3SCI1960
Role
alias
Source
itcmdb_public
Preferred
No
Name
Secobarbital
Role
preferred
Source
TCMBank
Preferred
Yes
Name
76-73-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Evronal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hypotrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Immenox
Role
alias
Source
itcmdb_public
Preferred
No
Name
Meballymal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quinalbarbital
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quinalbarbitone
Role
alias
Source
HERB_v2
Preferred
No
Name
Secobarbitone
Role
alias
Source
HERB_v2
Preferred
No
Name
Seconal
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, (S)-2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, (S)- (9CI)20224-45-75-[(2S)-pentan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione5-allyl-5-[(1S)-1-methylbutyl]barbituric acid5-allyl-5-[(1S)-1-methylbutyl]hexahydropyrimidine-2,4,6-trioneBARBITURIC ACID, 5-ALLYL-5-(1-METHYLBUTYL)-, (S)-(-)-DTXSID2048874FG3SCI1960Quinal barbitoneR-(+)-SecobarbitalS(-)-5-Allyl-5-(1-methylbutyl)-barbituric acidSecobarbital, (-)-UNII-FG3SCI1960Secobarbital76-73-3EvronalHypotrolImmenoxMeballymalQuinalbarbitalQuinalbarbitoneSecobarbitoneSeconal
Cross References
Trusted external identifiers retained for this final record.
Cas
20224-45-7
Herb
HBIN044675HBIN043558
Npass
NPC21848
Tcmid
33146
Tcmsp
MOL010609
Sym Map
SMIT11630
Pub Chem
300195193
Tcmbank
TCMBANKIN017935TCMBANKIN005072
Etcm Ingredient
S(-)-Secobarbital
Itcmdb Generated
ITX-INGREDIENT-5A9C1BF02685
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m0/s1
Mol Wt
238.287
Cas Id
20224-45-7
Smiles
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
Mol Log P
1.3511
Version
v1
In Ch Ikey
KQPKPCNLIDLUMF-QMMMGPOBSA-N
Ob Score
86.93886.93807186.93807105
Suppress
0
Num Hdonors
2
Drug Likeness
0.56
Num Hacceptors
3
Isomeric Smiles
CCC[C@H](C)C1(C(=O)NC(=O)NC1=O)CC=C
Molecule Weight
238.32
Canonical Smiles
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
Herb Alias Names
Secobarbital, (-)-20224-45-7R-(+)-SecobarbitalBARBITURIC ACID, 5-ALLYL-5-(1-METHYLBUTYL)-, (S)-(-)-FG3SCI1960DTXSID20488742,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, (S)-UNII-FG3SCI1960Quinal barbitone
Molecular Weight
238.130
Molecular Weight
238.28
Molecular Formula
C12H18N2O3
Molecular Formula
C12H18N2O3
Molecular Formula
C12H18N2O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.221
Quantitative Estimate Of Drug Likeness（Qed）
0.560