NPs Basic Information
|
Name |
(+)-neopestalotin E
|
| Molecular Formula | C15H21NO5 | |
| IUPAC Name* |
[(E)-3-methyl-5-oxo-5-[[(2S)-2,4,5-trimethyl-3-oxofuran-2-yl]amino]pent-3-enyl] acetate
|
|
| SMILES |
CC1=C(O[C@](C1=O)(C)NC(=O)/C=C(\C)/CCOC(=O)C)C
|
|
| InChI |
InChI=1S/C15H21NO5/c1-9(6-7-20-12(4)17)8-13(18)16-15(5)14(19)10(2)11(3)21-15/h8H,6-7H2,1-5H3,(H,16,18)/b9-8+/t15-/m0/s1
|
|
| InChIKey |
LNXFKXGYRFJRIN-HVHJFMEUSA-N
|
|
| Synonyms |
(+)-neopestalotin E
|
|
| CAS | NA | |
| PubChem CID | 139584770 | |
| 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: | 295.33 | ALogp: | 1.7 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 81.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.621 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.714 | MDCK Permeability: | 0.00011412 |
| Pgp-inhibitor: | 0.04 | Pgp-substrate: | 0.015 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.044 |
| 30% Bioavailability (F30%): | 0.717 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.966 | Plasma Protein Binding (PPB): | 36.60% |
| Volume Distribution (VD): | 0.786 | Fu: | 52.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.117 |
| CYP2C19-inhibitor: | 0.159 | CYP2C19-substrate: | 0.59 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.063 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.087 |
| CYP3A4-inhibitor: | 0.128 | CYP3A4-substrate: | 0.384 |
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ADMET: Excretion
| Clearance (CL): | 6.711 | Half-life (T1/2): | 0.816 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.536 |
| Drug-inuced Liver Injury (DILI): | 0.882 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.899 | Carcinogencity: | 0.049 |
| Eye Corrosion: | 0.371 | Eye Irritation: | 0.321 |
| Respiratory Toxicity: | 0.767 |
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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 | ||
| ENC005356 |  |
0.433 | D0Q6DX |  |
0.253 | ||
| ENC005948 |  |
0.288 | D0Q9HF |  |
0.250 | ||
| ENC005947 |  |
0.288 | D0WY9N |  |
0.222 | ||
| ENC004635 |  |
0.278 | D01ZEC |  |
0.219 | ||
| ENC005596 |  |
0.278 | D0OL7F |  |
0.214 | ||
| ENC003133 |  |
0.276 | D09SIK |  |
0.214 | ||
| ENC006075 |  |
0.273 | D0B1IP |  |
0.214 | ||
| ENC004528 |  |
0.273 | D09WYX |  |
0.212 | ||
| ENC002761 |  |
0.272 | D0V2JK |  |
0.206 | ||
| ENC005386 |  |
0.272 | D0I5HV |  |
0.205 | ||