NPs Basic Information
|
Name |
Nigirpexin C
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
(3S,6S,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-3,4,5,6-tetrahydro-1H-isochromen-8-one
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|
| SMILES |
C/C=C/C=C/[C@@H]1CC2=C(CO1)C(=O)[C@]([C@H](C2)O)(C)O
|
|
| InChI |
InChI=1S/C15H20O4/c1-3-4-5-6-11-7-10-8-13(16)15(2,18)14(17)12(10)9-19-11/h3-6,11,13,16,18H,7-9H2,1-2H3/b4-3+,6-5+/t11-,13+,15-/m1/s1
|
|
| InChIKey |
YULGBWALIANZCW-WDBKTXKOSA-N
|
|
| Synonyms |
Nigirpexin C
|
|
| CAS | NA | |
| PubChem CID | 146684396 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 264.32 | ALogp: | 0.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.746 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.374 | MDCK Permeability: | 0.00001950 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.173 |
| Human Intestinal Absorption (HIA): | 0.079 | 20% Bioavailability (F20%): | 0.944 |
| 30% Bioavailability (F30%): | 0.807 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.966 | Plasma Protein Binding (PPB): | 47.58% |
| Volume Distribution (VD): | 0.991 | Fu: | 49.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.093 | CYP1A2-substrate: | 0.506 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.704 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.816 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.452 |
| CYP3A4-inhibitor: | 0.057 | CYP3A4-substrate: | 0.195 |
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ADMET: Excretion
| Clearance (CL): | 2.039 | Half-life (T1/2): | 0.499 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.653 |
| Drug-inuced Liver Injury (DILI): | 0.933 | AMES Toxicity: | 0.765 |
| Rat Oral Acute Toxicity: | 0.971 | Maximum Recommended Daily Dose: | 0.804 |
| Skin Sensitization: | 0.322 | Carcinogencity: | 0.542 |
| Eye Corrosion: | 0.027 | Eye Irritation: | 0.213 |
| Respiratory Toxicity: | 0.952 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC005503 |  |
0.438 | D0G6AB |  |
0.200 | ||
| ENC004211 |  |
0.408 | D04VIS |  |
0.200 | ||
| ENC002495 |  |
0.408 | D0W3OS |  |
0.184 | ||
| ENC004210 |  |
0.342 | D0L2LS |  |
0.182 | ||
| ENC003691 |  |
0.337 | D0Q6NZ |  |
0.180 | ||
| ENC004111 |  |
0.321 | D0G5CF |  |
0.175 | ||
| ENC003396 |  |
0.313 | D0N1TP |  |
0.175 | ||
| ENC003888 |  |
0.281 | D02NSF |  |
0.175 | ||
| ENC005984 |  |
0.280 | D01QUS |  |
0.174 | ||
| ENC004110 |  |
0.278 | D0H1QY |  |
0.174 | ||