NPs Basic Information
|
Name |
N-demethylmelearoride A
|
| Molecular Formula | C29H45NO4 | |
| IUPAC Name* |
10-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione
|
|
| SMILES |
CCCCCC1CCC(C)CCCCC(=O)NC(Cc2ccc(OCC=C(C)C)cc2)C(=O)O1
|
|
| InChI |
InChI=1S/C29H45NO4/c1-5-6-7-11-26-16-13-23(4)10-8-9-12-28(31)30-27(29(32)34-26)21-24-14-17-25(18-15-24)33-20-19-22(2)3/h14-15,17-19,23,26-27H,5-13,16,20-21H2,1-4H3,(H,30,31)/t23-,26-,27+/m1/s1
|
|
| InChIKey |
ZCNKBZVLFKVRMQ-MVNQZMKCSA-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: | 471.68 | ALogp: | 6.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 64.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 34 | QED Weighted: | 0.254 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.646 | MDCK Permeability: | 0.00003040 |
| Pgp-inhibitor: | 0.939 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.977 |
| 30% Bioavailability (F30%): | 0.954 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.158 | Plasma Protein Binding (PPB): | 98.86% |
| Volume Distribution (VD): | 1.035 | Fu: | 2.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.118 | CYP1A2-substrate: | 0.191 |
| CYP2C19-inhibitor: | 0.665 | CYP2C19-substrate: | 0.099 |
| CYP2C9-inhibitor: | 0.782 | CYP2C9-substrate: | 0.953 |
| CYP2D6-inhibitor: | 0.631 | CYP2D6-substrate: | 0.686 |
| CYP3A4-inhibitor: | 0.875 | CYP3A4-substrate: | 0.351 |
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ADMET: Excretion
| Clearance (CL): | 8.96 | Half-life (T1/2): | 0.084 |
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ADMET: Toxicity
| hERG Blockers: | 0.567 | Human Hepatotoxicity (H-HT): | 0.962 |
| Drug-inuced Liver Injury (DILI): | 0.388 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.067 | Maximum Recommended Daily Dose: | 0.799 |
| Skin Sensitization: | 0.943 | Carcinogencity: | 0.131 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.139 |
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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 | ||
| ENC001114 |  |
0.643 | D0BN9X |  |
0.321 | ||
| ENC001113 |  |
0.528 | D04QLR |  |
0.287 | ||
| ENC005257 |  |
0.476 | D06XZW |  |
0.273 | ||
| ENC002484 |  |
0.344 | D02HXS |  |
0.270 | ||
| ENC002483 |  |
0.335 | D0B2GI |  |
0.267 | ||
| ENC005267 |  |
0.331 | D0D8XY |  |
0.265 | ||
| ENC005220 |  |
0.319 | D0V4UF |  |
0.264 | ||
| ENC006036 |  |
0.301 | D03OFF |  |
0.263 | ||
| ENC003186 |  |
0.301 | D03VPC |  |
0.257 | ||
| ENC005888 |  |
0.293 | D06BLQ |  |
0.253 | ||