Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 10Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15909
- Core Entity Id
- 20851
- Source Entity Count
- 1
- Preferred Name
- Cyclo-(phe-ala)
- Name En
- Pubchem Id
- 40579117
- Smiles Canonical
- CC1C(=O)NC(C(=O)N1)CC2=CC=CC=C2
- Molecular Formula
- C12H14N2O2
- Molecular Weight
- 218.2560
- Inchikey
- CNXWPOWVDIUTPS-WCBMZHEXSA-N
- Inchi
- InChI=1S/C12H14N2O2/c1-8-11(15)14-10(12(16)13-8)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,16)(H,14,15)/t8-,10+/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2
- Cas Id
- Ob Score
- Mol Logp
- 0.2322
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclo-(Phe-Ala)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(Phe-Ala)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclo-(Phe-Ala)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(phe-ala)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclo-(phe-ala)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cyclo-(phe-ala)
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022344
Tcmid
4525
Sym Map
SMIT14867
Pub Chem
40579117
Tcmbank
TCMBANKIN040012
Etcm Ingredient
Cyclo-(Phe-Ala)
Itcmdb Generated
ITX-INGREDIENT-D309F1558783
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H14N2O2/c1-8-11(15)14-10(12(16)13-8)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,16)(H,14,15)/t8-,10+/m0/s1
Mol Wt
218.256
Smiles
CC1C(=O)NC(C(=O)N1)CC2=CC=CC=C2
Mol Log P
0.2321999999999995
Version
v1,v2
In Ch Ikey
CNXWPOWVDIUTPS-WCBMZHEXSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/04526.mol2
Reference
2487, 3195, 4551
Num Hdonors
2
Drug Likeness
0.746
Num Hacceptors
2
Isomeric Smiles
C[C@H]1C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2
Canonical Smiles
CC1C(=O)NC(C(=O)N1)CC2=CC=CC=C2
Molecular Weight
218.110
Molecule Formula
C12H14N2O2
Molecular Formula
C12H14N2O2
Molecular Formula
C12H14N2O2
Molecular Formula
C12H14N2O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.071
Quantitative Estimate Of Drug Likeness（Qed）
0.746