Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 7Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37230
- Core Entity Id
- 44588
- Source Entity Count
- 1
- Preferred Name
- Zinc04023242
- Name En
- Pubchem Id
- 7074740
- Smiles Canonical
- CC(C)CC1C(=O)N2CCCC2C(=O)N1
- Molecular Formula
- C11H18N2O2
- Molecular Weight
- 210.2770
- Inchikey
- SZJNCZMRZAUNQT-DTWKUNHWSA-N
- Inchi
- InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9+/m0/s1
- Isomeric Smiles
- CC(C)C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1
- Cas Id
- Ob Score
- 75.8089
- Mol Logp
- 0.5219
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zinc04023242
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
ZINC04023242
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ZINC04023242
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Zinc04023242
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zinc04023242
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zinc04023242
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3S,8AR)-3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,8AR)-3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,8aR)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,8aR)-3-isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,8aR)-3-isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,8aR)-3-isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,8aR)-3-isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL460767
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL460767
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-1051259
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-1051259
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclo(L-Leu-D-Pro)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclo(L-Leu-D-Pro)
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-P5034A
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-P5034A
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclo-(D-Pro-L-Leu)
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclo-(D-Pro-L-Leu)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,8AR)-3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione(3S,8aR)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione(3S,8aR)-3-isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione(3S,8aR)-3-isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione(3S,8aR)-3-isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-quinoneCHEMBL460767CS-1051259Cyclo(L-Leu-D-Pro)HY-P5034Acyclo-(D-Pro-L-Leu)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048970
Npass
NPC266888
Tcmsp
MOL010122
Sym Map
SMIT11193
Pub Chem
7074740
Tcmbank
TCMBANKIN022408
Etcm Ingredient
ZINC04023242
Itcmdb Generated
ITX-INGREDIENT-870B5C2BBBE0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9+/m0/s1
Mol Wt
210.277
Mol Log P
0.5218999999999998
Version
v1,v2
In Ch Ikey
SZJNCZMRZAUNQT-DTWKUNHWSA-N
Ob Score
75.8088659675.80886675.809
Suppress
0
Num Hdonors
1
Drug Likeness
0.722
Num Hacceptors
2
Isomeric Smiles
CC(C)C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1
Molecule Weight
210.31
Canonical Smiles
CC(C)CC1C(=O)N2CCCC2C(=O)N1
Herb Alias Names
Cyclo(L-Leu-D-Pro)(3S,8AR)-3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dionecyclo-(D-Pro-L-Leu)CHEMBL460767HY-P5034ACS-1051259(3S,8aR)-3-isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Molecular Weight
210.140
Molecular Weight
210.31
Molecular Formula
C11H18N2O2
Molecular Formula
C11H18N2O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.051
Quantitative Estimate Of Drug Likeness（Qed）
0.722