NPs Basic Information
|
Name |
Nigrosporin
|
| Molecular Formula | C16H16O6 | |
| IUPAC Name* |
6,7,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
|
|
| SMILES |
COC1=CC(=O)c2c(cc3c(c2O)CC(O)C(C)(O)C3)C1=O
|
|
| InChI |
InChI=1S/C16H16O6/c1-16(21)6-7-3-9-13(15(20)8(7)4-12(16)18)10(17)5-11(22-2)14(9)19/h3,5,12,18,20-21H,4,6H2,1-2H3/t12-,16+/m1/s1
|
|
| InChIKey |
QNFWEYHUDXOXHJ-WBMJQRKESA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 304.3 | ALogp: | 0.5 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.712 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.105 | MDCK Permeability: | 0.00000833 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0.984 |
| Human Intestinal Absorption (HIA): | 0.122 | 20% Bioavailability (F20%): | 0.802 |
| 30% Bioavailability (F30%): | 0.054 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.015 | Plasma Protein Binding (PPB): | 93.04% |
| Volume Distribution (VD): | 0.572 | Fu: | 10.30% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.493 | CYP1A2-substrate: | 0.877 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.211 |
| CYP2C9-inhibitor: | 0.141 | CYP2C9-substrate: | 0.604 |
| CYP2D6-inhibitor: | 0.054 | CYP2D6-substrate: | 0.226 |
| CYP3A4-inhibitor: | 0.129 | CYP3A4-substrate: | 0.239 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 16.003 | Half-life (T1/2): | 0.918 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.188 |
| Drug-inuced Liver Injury (DILI): | 0.756 | AMES Toxicity: | 0.594 |
| Rat Oral Acute Toxicity: | 0.136 | Maximum Recommended Daily Dose: | 0.132 |
| Skin Sensitization: | 0.903 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.622 |
| Respiratory Toxicity: | 0.234 |
——————————————————————————————————————————
*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 | ||
| ENC002036 |  |
0.538 | D01XWG |  |
0.286 | ||
| ENC000941 |  |
0.532 | D0C9XJ |  |
0.279 | ||
| ENC002308 |  |
0.513 | D07VLY |  |
0.279 | ||
| ENC000709 |  |
0.513 | D01XDL |  |
0.276 | ||
| ENC005543 |  |
0.500 | D0C1SF |  |
0.265 | ||
| ENC005329 |  |
0.493 | D07MGA |  |
0.263 | ||
| ENC005160 |  |
0.493 | D0J4IX |  |
0.247 | ||
| ENC005149 |  |
0.493 | D0T5XN |  |
0.240 | ||
| ENC002318 |  |
0.486 | D08LTU |  |
0.237 | ||
| ENC005330 |  |
0.486 | D0T8EH |  |
0.235 | ||