NPs Basic Information
|
Name |
(S)-dehydrocurvularin
|
| Molecular Formula | C16H18O5 | |
| IUPAC Name* |
13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione
|
|
| SMILES |
CC1CCCC=CC(=O)c2c(O)cc(O)cc2CC(=O)O1
|
|
| InChI |
InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+/t10-/m0/s1
|
|
| InChIKey |
AVIRMQMUBGNCKS-RWCYGVJQSA-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: | 290.31 | ALogp: | 2.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.716 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.642 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.034 |
| 30% Bioavailability (F30%): | 0.537 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.245 | Plasma Protein Binding (PPB): | 86.97% |
| Volume Distribution (VD): | 0.924 | Fu: | 9.56% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.792 | CYP1A2-substrate: | 0.097 |
| CYP2C19-inhibitor: | 0.35 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.391 | CYP2C9-substrate: | 0.939 |
| CYP2D6-inhibitor: | 0.821 | CYP2D6-substrate: | 0.3 |
| CYP3A4-inhibitor: | 0.652 | CYP3A4-substrate: | 0.174 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 16.444 | Half-life (T1/2): | 0.899 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.097 |
| Drug-inuced Liver Injury (DILI): | 0.825 | AMES Toxicity: | 0.139 |
| Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.457 |
| Skin Sensitization: | 0.717 | Carcinogencity: | 0.845 |
| Eye Corrosion: | 0.022 | Eye Irritation: | 0.19 |
| Respiratory Toxicity: | 0.398 |
——————————————————————————————————————————
*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 | ||
| ENC005643 |  |
1.000 | D07MGA |  |
0.322 | ||
| ENC005419 |  |
1.000 | D04AIT |  |
0.247 | ||
| ENC001849 |  |
1.000 | D0K8KX |  |
0.242 | ||
| ENC002286 |  |
1.000 | D00ZFP |  |
0.237 | ||
| ENC002287 |  |
1.000 | D0H6QU |  |
0.237 | ||
| ENC005418 |  |
0.735 | D0K7LU |  |
0.230 | ||
| ENC005138 |  |
0.710 | D04JHN |  |
0.229 | ||
| ENC003140 |  |
0.706 | D0J4IX |  |
0.224 | ||
| ENC001430 |  |
0.657 | D02NSF |  |
0.224 | ||
| ENC000974 |  |
0.639 | D07GRH |  |
0.220 | ||