NPs Basic Information
|
Name |
nigrosporolide
|
| Molecular Formula | C14H20O4 | |
| IUPAC Name* |
5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
|
|
| SMILES |
CC1CCCC=CC(O)C=CC(O)C=CC(=O)O1
|
|
| InChI |
InChI=1S/C14H20O4/c1-11-5-3-2-4-6-12(15)7-8-13(16)9-10-14(17)18-11/h4,6-13,15-16H,2-3,5H2,1H3/b6-4-,8-7-,10-9+/t11-,12-,13-/m0/s1
|
|
| InChIKey |
SAORJUUJHIHDBZ-LQXIYETRSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 252.31 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.511 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.499 | MDCK Permeability: | 0.00003360 |
| Pgp-inhibitor: | 0.845 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.89 | Plasma Protein Binding (PPB): | 47.87% |
| Volume Distribution (VD): | 0.421 | Fu: | 52.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.109 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.892 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.727 |
| CYP3A4-inhibitor: | 0.077 | CYP3A4-substrate: | 0.145 |
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ADMET: Excretion
| Clearance (CL): | 7.96 | Half-life (T1/2): | 0.942 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.125 |
| Drug-inuced Liver Injury (DILI): | 0.304 | AMES Toxicity: | 0.79 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.642 |
| Skin Sensitization: | 0.11 | Carcinogencity: | 0.093 |
| Eye Corrosion: | 0.824 | Eye Irritation: | 0.323 |
| Respiratory Toxicity: | 0.041 |
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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 | ||
| ENC003131 |  |
1.000 | D02FEM |  |
0.216 | ||
| ENC001432 |  |
1.000 | D0WE3O |  |
0.209 | ||
| ENC003835 |  |
0.746 | D0K7LU |  |
0.193 | ||
| ENC002189 |  |
0.654 | D03DIG |  |
0.189 | ||
| ENC003465 |  |
0.639 | D0P0HT |  |
0.184 | ||
| ENC003467 |  |
0.639 | D08PIQ |  |
0.183 | ||
| ENC001867 |  |
0.585 | D0CZ1Q |  |
0.183 | ||
| ENC003403 |  |
0.585 | D06WTZ |  |
0.182 | ||
| ENC001433 |  |
0.571 | D03BLF |  |
0.179 | ||
| ENC005098 |  |
0.559 | D0CW1P |  |
0.179 | ||