NPs Basic Information
|
Name |
Westalsan
|
| Molecular Formula | C25H37NO4 | |
| IUPAC Name* |
17-(hydroxymethyl)-1,5,6-trimethyl-7-(2-methylpropyl)-19-oxa-8-azapentacyclo[13.3.1.02,14.03,11.06,10]nonadec-4-ene-9,12-dione
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| SMILES |
CC1=CC2C3C(CC(=O)C24C(=O)NC(CC(C)C)C4C1C)C1CC(CO)CC3(C)O1
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|
| InChI |
InChI=1S/C25H37NO4/c1-12(2)6-18-21-14(4)13(3)7-17-22-16(9-20(28)25(17,21)23(29)26-18)19-8-15(11-27)10-24(22,5)30-19/h7,12,14-19,21-22,27H,6,8-11H2,1-5H3,(H,26,29)/t14-,15-,16-,17-,18+,19-,21+,22+,24+,25-/m1/s1
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|
| InChIKey |
FNAWUKKMCPWLMR-UHRWYVDDSA-N
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| 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: | 415.57 | ALogp: | 3.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.6 | Aromatic Rings: | 5 |
| Heavy Atoms: | 30 | QED Weighted: | 0.542 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.851 | MDCK Permeability: | 0.00004820 |
| Pgp-inhibitor: | 0.126 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.194 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.979 | Plasma Protein Binding (PPB): | 73.17% |
| Volume Distribution (VD): | 1.068 | Fu: | 7.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.734 |
| CYP2C19-inhibitor: | 0.111 | CYP2C19-substrate: | 0.932 |
| CYP2C9-inhibitor: | 0.068 | CYP2C9-substrate: | 0.15 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.228 |
| CYP3A4-inhibitor: | 0.873 | CYP3A4-substrate: | 0.739 |
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ADMET: Excretion
| Clearance (CL): | 16.996 | Half-life (T1/2): | 0.084 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.329 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.94 | Maximum Recommended Daily Dose: | 0.489 |
| Skin Sensitization: | 0.03 | Carcinogencity: | 0.096 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.839 |
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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 | ||
| ENC005825 |  |
0.557 | D0W2EK |  |
0.257 | ||
| ENC003434 |  |
0.485 | D0E9KA |  |
0.233 | ||
| ENC002049 |  |
0.469 | D0D2TN |  |
0.230 | ||
| ENC003740 |  |
0.460 | D0Y2YP |  |
0.230 | ||
| ENC005136 |  |
0.455 | D04SFH |  |
0.230 | ||
| ENC003806 |  |
0.448 | D06WTZ |  |
0.227 | ||
| ENC004462 |  |
0.441 | D0F1EX |  |
0.227 | ||
| ENC002636 |  |
0.441 | D03IKT |  |
0.227 | ||
| ENC003433 |  |
0.434 | D0Y7IU |  |
0.226 | ||
| ENC004242 |  |
0.429 | D04QNO |  |
0.226 | ||