Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29285
- Core Entity Id
- 35736
- Source Entity Count
- 1
- Preferred Name
- Peganidine
- Name En
- Pubchem Id
- 14391707
- Smiles Canonical
- CC(=O)CC1C2=CC=CC=C2N=C3N1CCC3O
- Molecular Formula
- C14H16N2O2
- Molecular Weight
- 244.1200
- Inchikey
- XCVYWXLCLJENRL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H16N2O2/c1-9(17)8-12-10-4-2-3-5-11(10)15-14-13(18)6-7-16(12)14/h2-5,12-13,18H,6-8H2,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.1000
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 52.9000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Peganidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Peganidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Peganidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
peganidine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039054
Tcmid
16757
Tcmbank
TCMBANKIN037796
Etcm Ingredient
Peganidine
Itcmdb Generated
ITX-INGREDIENT-61B1B0485780
Attributes
Merged source attributes and domain-specific metadata.
Mol2 Path
/TCM_database/2007_3d_all/16769.mol2
Reference
6, 1521
Molecular Weight
244.120
Molecular Formula
C14H16N2O2
Molecular Formula
C14H16N2O2
Molecular Formula
C14H16N2O2
Fda Maximum Daily Dose (Fdamdd)
0.967
Quantitative Estimate Of Drug Likeness（Qed）
0.860