NPs Basic Information
|
Name |
Nigirpexin D
|
| Molecular Formula | C15H20O6 | |
| IUPAC Name* |
(7S,8R,8aR)-3-[(E)-3,4-dihydroxypent-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
|
|
| SMILES |
CC(C(/C=C/C1=CC2=CC(=O)[C@@]([C@@H]([C@H]2CO1)O)(C)O)O)O
|
|
| InChI |
InChI=1S/C15H20O6/c1-8(16)12(17)4-3-10-5-9-6-13(18)15(2,20)14(19)11(9)7-21-10/h3-6,8,11-12,14,16-17,19-20H,7H2,1-2H3/b4-3+/t8?,11-,12?,14+,15+/m0/s1
|
|
| InChIKey |
PQRIHIGISJBVGT-SDYNDRPMSA-N
|
|
| Synonyms |
Nigirpexin D
|
|
| CAS | NA | |
| PubChem CID | 146684397 | |
| 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: | 296.31 | ALogp: | -1.3 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.579 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.083 | MDCK Permeability: | 0.00009640 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.99 |
| Human Intestinal Absorption (HIA): | 0.865 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.788 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.642 | Plasma Protein Binding (PPB): | 42.14% |
| Volume Distribution (VD): | 0.349 | Fu: | 48.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.168 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.677 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.393 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.108 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.224 |
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ADMET: Excretion
| Clearance (CL): | 1.957 | Half-life (T1/2): | 0.804 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.716 |
| Drug-inuced Liver Injury (DILI): | 0.945 | AMES Toxicity: | 0.346 |
| Rat Oral Acute Toxicity: | 0.302 | Maximum Recommended Daily Dose: | 0.914 |
| Skin Sensitization: | 0.929 | Carcinogencity: | 0.602 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.081 |
| Respiratory Toxicity: | 0.94 |
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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 | ||
| ENC001884 |  |
0.595 | D02XSA |  |
0.198 | ||
| ENC005433 |  |
0.592 | D0Q4TK |  |
0.194 | ||
| ENC005434 |  |
0.571 | D04VIS |  |
0.192 | ||
| ENC005432 |  |
0.452 | D0R2KF |  |
0.189 | ||
| ENC003435 |  |
0.442 | D0Q9YT |  |
0.186 | ||
| ENC003640 |  |
0.398 | D0S2IQ |  |
0.182 | ||
| ENC005431 |  |
0.398 | D03BLF |  |
0.180 | ||
| ENC001875 |  |
0.395 | D0G6AB |  |
0.180 | ||
| ENC005430 |  |
0.355 | D04ATM |  |
0.179 | ||
| ENC005429 |  |
0.355 | D01QUS |  |
0.178 | ||