NPs Basic Information
|
Name |
Phomaligin A
|
| Molecular Formula | C16H25NO5 | |
| IUPAC Name* |
(6S)-6-hydroxy-5-(2-hydroxyethylamino)-3-methoxy-2,6-dimethyl-4-[(2S)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one
|
|
| SMILES |
CC[C@H](C)C(=O)C1=C([C@](C(=O)C(=C1OC)C)(C)O)NCCO
|
|
| InChI |
InChI=1S/C16H25NO5/c1-6-9(2)12(19)11-13(22-5)10(3)15(20)16(4,21)14(11)17-7-8-18/h9,17-18,21H,6-8H2,1-5H3/t9-,16-/m0/s1
|
|
| InChIKey |
QEUPBBFRRMXJEC-FVMDXXJSSA-N
|
|
| Synonyms |
Phomaligin A
|
|
| CAS | NA | |
| PubChem CID | 139587581 | |
| 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: | 311.37 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 95.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.651 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00004610 |
| Pgp-inhibitor: | 0.289 | Pgp-substrate: | 0.874 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.025 |
| 30% Bioavailability (F30%): | 0.139 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.884 | Plasma Protein Binding (PPB): | 53.83% |
| Volume Distribution (VD): | 2.105 | Fu: | 52.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.244 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.814 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.025 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.019 |
| CYP3A4-inhibitor: | 0.187 | CYP3A4-substrate: | 0.78 |
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ADMET: Excretion
| Clearance (CL): | 4.796 | Half-life (T1/2): | 0.437 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.262 |
| Drug-inuced Liver Injury (DILI): | 0.955 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.131 | Maximum Recommended Daily Dose: | 0.076 |
| Skin Sensitization: | 0.315 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.051 |
| Respiratory Toxicity: | 0.979 |
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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 | ||
| ENC004961 |  |
0.392 | D0WY9N |  |
0.355 | ||
| ENC002328 |  |
0.350 | D0MM8N |  |
0.242 | ||
| ENC002329 |  |
0.350 | D0I5HV |  |
0.241 | ||
| ENC004963 |  |
0.346 | D0L5FY |  |
0.223 | ||
| ENC002815 |  |
0.324 | D0B9EJ |  |
0.214 | ||
| ENC005367 |  |
0.313 | D02LCR |  |
0.208 | ||
| ENC003094 |  |
0.313 | D0G7DJ |  |
0.207 | ||
| ENC005364 |  |
0.308 | D08VYV |  |
0.207 | ||
| ENC002773 |  |
0.299 | D00WVW |  |
0.205 | ||
| ENC006054 |  |
0.290 | D0A4JK |  |
0.200 | ||