NPs Basic Information
|
Name |
Phomoarcherin A
|
| Molecular Formula | C23H30O5 | |
| IUPAC Name* |
(1S,13R,14S,17S,19R)-10,17-dihydroxy-1,14,18,18-tetramethyl-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-trien-7-one
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|
| SMILES |
C[C@]12CC[C@@H](C([C@@H]1CC[C@]3([C@@H]2CC4=C(C=C5C(=C4O3)COC5=O)O)C)(C)C)O
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|
| InChI |
InChI=1S/C23H30O5/c1-21(2)16-5-8-23(4)17(22(16,3)7-6-18(21)25)10-13-15(24)9-12-14(19(13)28-23)11-27-20(12)26/h9,16-18,24-25H,5-8,10-11H2,1-4H3/t16-,17+,18-,22-,23-/m0/s1
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| InChIKey |
WHXNYSBXVSPILE-FKQDBXSBSA-N
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|
| Synonyms |
Phomoarcherin A; CHEBI:67845; CHEMBL1773756; Q27136321
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|
| CAS | NA | |
| PubChem CID | 52952103 | |
| ChEMBL ID | CHEMBL1773756 |
*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: | 386.5 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 28 | QED Weighted: | 0.637 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.023 | MDCK Permeability: | 0.00001430 |
| Pgp-inhibitor: | 0.035 | Pgp-substrate: | 0.905 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.184 | Plasma Protein Binding (PPB): | 94.73% |
| Volume Distribution (VD): | 0.988 | Fu: | 8.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.172 | CYP1A2-substrate: | 0.552 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.373 |
| CYP2C9-inhibitor: | 0.257 | CYP2C9-substrate: | 0.375 |
| CYP2D6-inhibitor: | 0.206 | CYP2D6-substrate: | 0.266 |
| CYP3A4-inhibitor: | 0.091 | CYP3A4-substrate: | 0.189 |
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ADMET: Excretion
| Clearance (CL): | 16.584 | Half-life (T1/2): | 0.416 |
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ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.274 |
| Drug-inuced Liver Injury (DILI): | 0.019 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.868 | Maximum Recommended Daily Dose: | 0.949 |
| Skin Sensitization: | 0.835 | Carcinogencity: | 0.174 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.4 |
| Respiratory Toxicity: | 0.97 |
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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 | ||
| ENC001980 |  |
0.780 | D04VIS |  |
0.295 | ||
| ENC002749 |  |
0.750 | D0L2LS |  |
0.279 | ||
| ENC002750 |  |
0.531 | D0U3GL |  |
0.278 | ||
| ENC002673 |  |
0.510 | D06XMU |  |
0.271 | ||
| ENC005396 |  |
0.510 | D0Q6NZ |  |
0.265 | ||
| ENC003020 |  |
0.510 | D03XOC |  |
0.263 | ||
| ENC002992 |  |
0.473 | D04DJN |  |
0.259 | ||
| ENC002034 |  |
0.473 | D03YVO |  |
0.258 | ||
| ENC003552 |  |
0.458 | D0Z1XD |  |
0.255 | ||
| ENC002996 |  |
0.453 | D0PG8O |  |
0.254 | ||