NPs Basic Information
|
Name |
11Alpha-Methoxycurvularin
|
| Molecular Formula | C17H22O6 | |
| IUPAC Name* |
(5S,9S)-13,15-dihydroxy-9-methoxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
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| SMILES |
C[C@H]1CCC[C@@H](CC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O)OC
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| 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
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| InChIKey |
LBVPDFGFLMFDPI-GWCFXTLKSA-N
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|
| Synonyms |
11Alpha-Methoxycurvularin; 11-alpha-methoxycurvularin; CHEMBL1643634; ZINC13412695
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|
| CAS | NA | |
| PubChem CID | 14829838 | |
| ChEMBL ID | CHEMBL1643634 |
*Note: the IUPAC Name was collected from PubChem.
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: | 322.4 | ALogp: | 2.5 |
| 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: | -4.667 | MDCK Permeability: | 0.00003840 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.031 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.818 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.258 | Plasma Protein Binding (PPB): | 55.74% |
| Volume Distribution (VD): | 0.568 | Fu: | 37.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.269 | CYP1A2-substrate: | 0.114 |
| CYP2C19-inhibitor: | 0.075 | CYP2C19-substrate: | 0.107 |
| CYP2C9-inhibitor: | 0.165 | CYP2C9-substrate: | 0.77 |
| CYP2D6-inhibitor: | 0.389 | CYP2D6-substrate: | 0.224 |
| CYP3A4-inhibitor: | 0.565 | CYP3A4-substrate: | 0.229 |
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ADMET: Excretion
| Clearance (CL): | 14.589 | Half-life (T1/2): | 0.855 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.213 |
| Drug-inuced Liver Injury (DILI): | 0.899 | AMES Toxicity: | 0.164 |
| Rat Oral Acute Toxicity: | 0.149 | Maximum Recommended Daily Dose: | 0.891 |
| Skin Sensitization: | 0.787 | Carcinogencity: | 0.685 |
| Eye Corrosion: | 0.044 | Eye Irritation: | 0.094 |
| Respiratory Toxicity: | 0.769 |
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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 | ||
| ENC005137 |  |
1.000 | D07MGA |  |
0.348 | ||
| ENC002313 |  |
1.000 | D04JHN |  |
0.255 | ||
| ENC005644 |  |
0.783 | D02NSF |  |
0.250 | ||
| ENC000974 |  |
0.783 | D00ZFP |  |
0.250 | ||
| ENC001430 |  |
0.681 | D0X5KF |  |
0.248 | ||
| ENC003117 |  |
0.653 | D03CQE |  |
0.245 | ||
| ENC005642 |  |
0.649 | D03YVO |  |
0.245 | ||
| ENC005643 |  |
0.613 | D03SKD |  |
0.243 | ||
| ENC001849 |  |
0.613 | D0PG8O |  |
0.241 | ||
| ENC005417 |  |
0.613 | D00XHD |  |
0.239 | ||