Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 9Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15865
- Core Entity Id
- 20802
- Source Entity Count
- 1
- Preferred Name
- Cyclo-(leu-thr)
- Name En
- Pubchem Id
- 57403608
- Smiles Canonical
- CC(C)CC1C(=O)NC(C(=O)N1)C(C)O
- Molecular Formula
- C10H18N2O3
- Molecular Weight
- 214.2650
- Inchikey
- UBJFWFZZUVUIOS-CSMHCCOUSA-N
- Inchi
- InChI=1S/C10H18N2O3/c1-5(2)4-7-9(14)12-8(6(3)13)10(15)11-7/h5-8,13H,4H2,1-3H3,(H,11,15)(H,12,14)/t6-,7+,8+/m1/s1
- Isomeric Smiles
- C[C@H]([C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6035
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclo-(Leu-Thr)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(Leu-Thr)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclo-(Leu-Thr)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(leu-thr)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclo-(leu-thr)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cyclo-(leu-thr)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL1957406
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1957406
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL1957406
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022294
Tcmid
4507
Sym Map
SMIT14857
Pub Chem
57403608
Tcmbank
TCMBANKIN041496
Etcm Ingredient
Cyclo-(Leu-Thr)
Itcmdb Generated
ITX-INGREDIENT-D354106318D3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H18N2O3/c1-5(2)4-7-9(14)12-8(6(3)13)10(15)11-7/h5-8,13H,4H2,1-3H3,(H,11,15)(H,12,14)/t6-,7+,8+/m1/s1
Mol Wt
214.265
Smiles
CC(C)CC1C(=O)NC(C(=O)N1)C(C)O
Mol Log P
-0.6034999999999997
Version
v1,v2
In Ch Ikey
UBJFWFZZUVUIOS-CSMHCCOUSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/04508.mol2
Reference
2487, 4551
Num Hdonors
3
Drug Likeness
0.587
Num Hacceptors
3
Isomeric Smiles
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C)O
Canonical Smiles
CC(C)CC1C(=O)NC(C(=O)N1)C(C)O
Herb Alias Names
CHEMBL1957406
Molecular Weight
214.130
Molecule Formula
C10H18N2O3
Molecular Formula
C10H18N2O3
Molecular Formula
C10H18N2O3
Molecular Formula
C10H18N2O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.586