NPs Basic Information
|
Name |
β-11-methoxy curvularine
|
| Molecular Formula | C17H22O6 | |
| IUPAC Name* |
13,15-dihydroxy-9-methoxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
|
|
| SMILES |
COC1CCCC(C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1
|
|
| InChI |
InChI=1S/C17H22O6/c1-10-4-3-5-13(22-2)9-15(20)17-11(7-16(21)23-10)6-12(18)8-14(17)19/h6,8,10,13,18-19H,3-5,7,9H2,1-2H3/t10-,13+/m0/s1
|
|
| InChIKey |
LBVPDFGFLMFDPI-GXFFZTMASA-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: | 322.36 | ALogp: | 2.3 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.772 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.626 | MDCK Permeability: | 0.00002270 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.027 |
| 30% Bioavailability (F30%): | 0.153 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.34 | Plasma Protein Binding (PPB): | 65.76% |
| Volume Distribution (VD): | 0.594 | Fu: | 28.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.269 | CYP1A2-substrate: | 0.129 |
| CYP2C19-inhibitor: | 0.087 | CYP2C19-substrate: | 0.154 |
| CYP2C9-inhibitor: | 0.162 | CYP2C9-substrate: | 0.77 |
| CYP2D6-inhibitor: | 0.389 | CYP2D6-substrate: | 0.255 |
| CYP3A4-inhibitor: | 0.54 | CYP3A4-substrate: | 0.248 |
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ADMET: Excretion
| Clearance (CL): | 14.954 | Half-life (T1/2): | 0.881 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.158 |
| Drug-inuced Liver Injury (DILI): | 0.893 | AMES Toxicity: | 0.095 |
| Rat Oral Acute Toxicity: | 0.231 | Maximum Recommended Daily Dose: | 0.874 |
| Skin Sensitization: | 0.431 | Carcinogencity: | 0.229 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.544 |
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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 | ||
 |
D07MGA |  |
0.348 | ||||
|
D04JHN |  |
0.255 | ||||
|
D02NSF |  |
0.250 | ||||
|
D00ZFP |  |
0.250 | ||||
|
D0X5KF |  |
0.248 | ||||
|
D03CQE |  |
0.245 | ||||
|
D03YVO |  |
0.245 | ||||
|
D03SKD |  |
0.243 | ||||
|
D0PG8O |  |
0.241 | ||||
|
D00XHD |  |
0.239 | ||||