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
- 27666
- Core Entity Id
- 33934
- Source Entity Count
- 1
- Preferred Name
- Nirurine
- Name En
- Pubchem Id
- 10900111
- Smiles Canonical
- C1CC2N3C1C45CC(C3CC4=CC(=O)O5)O2
- Molecular Formula
- C12H13NO3
- Molecular Weight
- 219.2400
- Inchikey
- ZRSYOIQDDLBASW-YXZBHFDYSA-N
- Inchi
- InChI=1S/C12H13NO3/c14-11-4-6-3-7-8-5-12(6,16-11)9-1-2-10(15-8)13(7)9/h4,7-10H,1-3,5H2/t7-,8+,9-,10-,12+/m0/s1
- Isomeric Smiles
- C1C[C@H]2N3[C@@H]1[C@@]45C[C@H]([C@@H]3CC4=CC(=O)O5)O2
- Cas Id
- Ob Score
- Mol Logp
- 0.5737
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nirurine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nirurine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nirurine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nirurine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037018
Tcmid
15617
Pub Chem
10900111
Tcmbank
TCMBANKIN046653
Etcm Ingredient
Nirurine
Itcmdb Generated
ITX-INGREDIENT-E029A13830F1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H13NO3/c14-11-4-6-3-7-8-5-12(6,16-11)9-1-2-10(15-8)13(7)9/h4,7-10H,1-3,5H2/t7-,8+,9-,10-,12+/m0/s1
Mol Wt
219.24
Smiles
C1CC2N3C1C45CC(C3CC4=CC(=O)O5)O2
Mol Log P
0.5737000000000001
In Ch Ikey
ZRSYOIQDDLBASW-YXZBHFDYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15626.mol2
Reference
2679
Num Hdonors
0
Drug Likeness
0.558
Num Hacceptors
4
Isomeric Smiles
C1C[C@H]2N3[C@@H]1[C@@]45C[C@H]([C@@H]3CC4=CC(=O)O5)O2
Canonical Smiles
C1CC2N3C1C45CC(C3CC4=CC(=O)O5)O2
Molecular Weight
219.090
Molecular Formula
C12H13NO3
Molecular Formula
C12H13NO3
Molecular Formula
C12H13NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.558