NPs Basic Information
|
Name |
(-)-(10E,15S)-6-chloro-10(11)-dehydrocurvularin
|
| Molecular Formula | C16H17ClO5 | |
| IUPAC Name* |
14-chloro-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-3,11-dione
|
|
| SMILES |
CC1CCCC=CC(=O)c2c(cc(O)c(Cl)c2O)CC(=O)O1
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|
| InChI |
InChI=1S/C16H17ClO5/c1-9-5-3-2-4-6-11(18)14-10(8-13(20)22-9)7-12(19)15(17)16(14)21/h4,6-7,9,19,21H,2-3,5,8H2,1H3/b6-4+/t9-/m0/s1
|
|
| InChIKey |
UQSXUWXEMMUFMK-DNQSNQRASA-N
|
|
| Synonyms |
NA
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|
| 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: | 324.76 | ALogp: | 3.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.706 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.667 | MDCK Permeability: | 0.00002380 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.026 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.402 | Plasma Protein Binding (PPB): | 97.69% |
| Volume Distribution (VD): | 0.796 | Fu: | 2.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.809 | CYP1A2-substrate: | 0.119 |
| CYP2C19-inhibitor: | 0.178 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.652 | CYP2C9-substrate: | 0.897 |
| CYP2D6-inhibitor: | 0.571 | CYP2D6-substrate: | 0.24 |
| CYP3A4-inhibitor: | 0.409 | CYP3A4-substrate: | 0.18 |
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ADMET: Excretion
| Clearance (CL): | 12.991 | Half-life (T1/2): | 0.813 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.137 |
| Drug-inuced Liver Injury (DILI): | 0.92 | AMES Toxicity: | 0.067 |
| Rat Oral Acute Toxicity: | 0.085 | Maximum Recommended Daily Dose: | 0.406 |
| Skin Sensitization: | 0.408 | Carcinogencity: | 0.859 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.258 |
| Respiratory Toxicity: | 0.572 |
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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 | ||
| ENC002287 |  |
0.735 | D0R6BI |  |
0.253 | ||
| ENC002286 |  |
0.735 | D07MGA |  |
0.247 | ||
| ENC005419 |  |
0.735 | D0H6QU |  |
0.245 | ||
| ENC005643 |  |
0.735 | D0C1SF |  |
0.225 | ||
| ENC001849 |  |
0.735 | D0K7LU |  |
0.225 | ||
| ENC005417 |  |
0.735 | D04JHN |  |
0.224 | ||
| ENC003419 |  |
0.694 | D00YZD |  |
0.222 | ||
| ENC005138 |  |
0.538 | D02NSF |  |
0.220 | ||
| ENC003140 |  |
0.532 | D0J4IX |  |
0.220 | ||
| ENC001430 |  |
0.513 | D00TRV |  |
0.218 | ||