Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31179
- Core Entity Id
- 37842
- Source Entity Count
- 1
- Preferred Name
- Pyroglutamyl glucosamine
- Name En
- Pubchem Id
- 5320809
- Smiles Canonical
- C1CC(=O)NC1C(=O)NC(C=O)C(C(C(CO)O)O)O
- Molecular Formula
- C11H18N2O7
- Molecular Weight
- 290.2720
- Inchikey
- YIMATNRWPCRPAU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H18N2O7/c14-3-6(9(18)10(19)7(16)4-15)13-11(20)5-1-2-8(17)12-5/h3,5-7,9-10,15-16,18-19H,1-2,4H2,(H,12,17)(H,13,20)
- Isomeric Smiles
- C1CC(=O)NC1C(=O)NC(C=O)C(C(C(CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.9763
- Num H Donors
- 6
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pyroglutamyl glucosamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pyroglutamyl glucosamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pyroglutamyl glucosamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pyroglutamyl glucosamine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041403
Npass
NPC151633
Tcmid
31868
Pub Chem
5320809
Tcmbank
TCMBANKIN043509
Etcm Ingredient
Pyroglutamyl glucosamine
Itcmdb Generated
ITX-INGREDIENT-58A41895FED4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H18N2O7/c14-3-6(9(18)10(19)7(16)4-15)13-11(20)5-1-2-8(17)12-5/h3,5-7,9-10,15-16,18-19H,1-2,4H2,(H,12,17)(H,13,20)
Mol Wt
290.272
Smiles
C1CC(=O)NC1C(=O)NC(C=O)C(C(C(CO)O)O)O
Mol Log P
-3.976299999999998
In Ch Ikey
YIMATNRWPCRPAU-UHFFFAOYSA-N
Reference
6
Num Hdonors
6
Drug Likeness
0.261
Num Hacceptors
7
Isomeric Smiles
C1CC(=O)NC1C(=O)NC(C=O)C(C(C(CO)O)O)O
Canonical Smiles
C1CC(=O)NC1C(=O)NC(C=O)C(C(C(CO)O)O)O
Molecular Weight
290.110
Molecular Formula
C11H18N2O7
Molecular Formula
C11H18N2O7
Molecular Formula
C11H18N2O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.234