NPs Basic Information
|
Name |
open-cycled N-demethylmelearoride A
|
| Molecular Formula | C29H47NO5 | |
| IUPAC Name* |
2-[(9-hydroxy-6-methyltetradecanoyl)amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoicacid
|
|
| SMILES |
CCCCCC(O)CCC(C)CCCCC(=O)NC(Cc1ccc(OCC=C(C)C)cc1)C(=O)O
|
|
| InChI |
InChI=1S/C29H47NO5/c1-5-6-7-11-25(31)16-13-23(4)10-8-9-12-28(32)30-27(29(33)34)21-24-14-17-26(18-15-24)35-20-19-22(2)3/h14-15,17-19,23,25,27,31H,5-13,16,20-21H2,1-4H3,(H,30,32)(H,33,34)/t23-,25-,27+/m1/s1
|
|
| InChIKey |
PTGJBMLXHYAJLA-HYZYYIOASA-N
|
|
| Synonyms |
NA
|
|
| 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: | 489.7 | ALogp: | 6.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 19 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 95.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 35 | QED Weighted: | 0.161 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.954 | MDCK Permeability: | 0.00003690 |
| Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.134 |
| Human Intestinal Absorption (HIA): | 0.134 | 20% Bioavailability (F20%): | 0.957 |
| 30% Bioavailability (F30%): | 0.146 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.027 | Plasma Protein Binding (PPB): | 99.24% |
| Volume Distribution (VD): | 0.458 | Fu: | 1.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.096 | CYP1A2-substrate: | 0.278 |
| CYP2C19-inhibitor: | 0.454 | CYP2C19-substrate: | 0.464 |
| CYP2C9-inhibitor: | 0.693 | CYP2C9-substrate: | 0.982 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.362 |
| CYP3A4-inhibitor: | 0.248 | CYP3A4-substrate: | 0.115 |
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ADMET: Excretion
| Clearance (CL): | 8.388 | Half-life (T1/2): | 0.524 |
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ADMET: Toxicity
| hERG Blockers: | 0.093 | Human Hepatotoxicity (H-HT): | 0.937 |
| Drug-inuced Liver Injury (DILI): | 0.07 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.204 | Maximum Recommended Daily Dose: | 0.238 |
| Skin Sensitization: | 0.775 | Carcinogencity: | 0.13 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.047 |
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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 | ||
| ENC005220 |  |
0.525 | D0BN9X |  |
0.358 | ||
| ENC005262 |  |
0.375 | D0P1RL |  |
0.323 | ||
| ENC003576 |  |
0.362 | D0VL8Q |  |
0.322 | ||
| ENC005261 |  |
0.357 | D02HXS |  |
0.315 | ||
| ENC004768 |  |
0.339 | D03XTC |  |
0.314 | ||
| ENC005828 |  |
0.333 | D0OR6A |  |
0.309 | ||
| ENC005827 |  |
0.333 | D0TP2W |  |
0.306 | ||
| ENC005268 |  |
0.331 | D00FSV |  |
0.297 | ||
| ENC001377 |  |
0.330 | D01UXC |  |
0.296 | ||
| ENC003452 |  |
0.327 | D0G2KD |  |
0.293 | ||