NPs Basic Information
|
Name |
Aspochalasin P
|
| Molecular Formula | C24H35NO4 | |
| IUPAC Name* |
(1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
|
|
| SMILES |
C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CC[C@H](C(=O)CCC3=O)O)\C)C=C1C)CC(C)C
|
|
| InChI |
InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h11-13,16-19,22,26H,6-10H2,1-5H3,(H,25,29)/b14-11+/t16-,17+,18+,19-,22+,24-/m1/s1
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|
| InChIKey |
ULCFKAWMNZMXPT-RRRFKTONSA-N
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|
| Synonyms |
Aspochalasin P
|
|
| CAS | NA | |
| PubChem CID | 44471449 | |
| ChEMBL ID | NA |
*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: | 401.5 | ALogp: | 2.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.538 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.735 | MDCK Permeability: | 0.00003220 |
| Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.402 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.171 |
| 30% Bioavailability (F30%): | 0.51 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.982 | Plasma Protein Binding (PPB): | 87.57% |
| Volume Distribution (VD): | 0.56 | Fu: | 8.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.259 |
| CYP2C19-inhibitor: | 0.472 | CYP2C19-substrate: | 0.807 |
| CYP2C9-inhibitor: | 0.212 | CYP2C9-substrate: | 0.114 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.085 |
| CYP3A4-inhibitor: | 0.841 | CYP3A4-substrate: | 0.328 |
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ADMET: Excretion
| Clearance (CL): | 14.684 | Half-life (T1/2): | 0.235 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.282 |
| Drug-inuced Liver Injury (DILI): | 0.097 | AMES Toxicity: | 0.21 |
| Rat Oral Acute Toxicity: | 0.714 | Maximum Recommended Daily Dose: | 0.75 |
| Skin Sensitization: | 0.342 | Carcinogencity: | 0.82 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.95 |
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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 | ||
| ENC004462 |  |
0.950 | D09PJX |  |
0.246 | ||
| ENC005810 |  |
0.787 | D0D2TN |  |
0.238 | ||
| ENC003740 |  |
0.750 | D06YFA |  |
0.231 | ||
| ENC001855 |  |
0.733 | D0W2EK |  |
0.229 | ||
| ENC004242 |  |
0.642 | D0I5DS |  |
0.228 | ||
| ENC005136 |  |
0.622 | D05AFC |  |
0.222 | ||
| ENC005825 |  |
0.594 | D0K7LU |  |
0.221 | ||
| ENC002049 |  |
0.486 | D09WYX |  |
0.221 | ||
| ENC003433 |  |
0.480 | D04SFH |  |
0.217 | ||
| ENC003245 |  |
0.449 | D0L7LC |  |
0.214 | ||