NPs Basic Information
|
Name |
Mollicellin P
|
| Molecular Formula | C23H26O8 | |
| IUPAC Name* |
11-(ethoxymethyl)-3,4,10-trihydroxy-2,2,5,8-tetramethyl-3,4-dihydrochromeno[7,6-b][1,4]benzodioxepin-7-one
|
|
| SMILES |
CCOCC1=C(C=C(C2=C1OC3=C(C(=C4C(C(C(OC4=C3)(C)C)O)O)C)OC2=O)C)O
|
|
| InChI |
InChI=1S/C23H26O8/c1-6-28-9-12-13(24)7-10(2)16-20(12)29-15-8-14-17(11(3)19(15)30-22(16)27)18(25)21(26)23(4,5)31-14/h7-8,18,21,24-26H,6,9H2,1-5H3
|
|
| InChIKey |
DQJAXLHZBPXXOO-UHFFFAOYSA-N
|
|
| Synonyms |
Mollicellin P
|
|
| CAS | NA | |
| PubChem CID | 146684101 | |
| 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: | 430.4 | ALogp: | 2.2 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 115.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.491 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.157 | MDCK Permeability: | 0.00001540 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.977 |
| Human Intestinal Absorption (HIA): | 0.223 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.041 | Plasma Protein Binding (PPB): | 96.63% |
| Volume Distribution (VD): | 0.609 | Fu: | 2.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.087 | CYP1A2-substrate: | 0.34 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.548 |
| CYP2C9-inhibitor: | 0.128 | CYP2C9-substrate: | 0.367 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.189 |
| CYP3A4-inhibitor: | 0.053 | CYP3A4-substrate: | 0.37 |
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ADMET: Excretion
| Clearance (CL): | 6.479 | Half-life (T1/2): | 0.347 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.291 | AMES Toxicity: | 0.218 |
| Rat Oral Acute Toxicity: | 0.909 | Maximum Recommended Daily Dose: | 0.728 |
| Skin Sensitization: | 0.06 | Carcinogencity: | 0.276 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.052 |
| Respiratory Toxicity: | 0.36 |
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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 | ||
| ENC004155 |  |
0.766 | D0P1FO |  |
0.276 | ||
| ENC004153 |  |
0.598 | D0L7AS |  |
0.274 | ||
| ENC003918 |  |
0.583 | D0AZ8C |  |
0.238 | ||
| ENC002489 |  |
0.495 | D0FX2Q |  |
0.233 | ||
| ENC004156 |  |
0.491 | D06XZW |  |
0.232 | ||
| ENC003845 |  |
0.490 | D0Q0PR |  |
0.230 | ||
| ENC000919 |  |
0.481 | D0WY9N |  |
0.229 | ||
| ENC003314 |  |
0.470 | D03RTK |  |
0.218 | ||
| ENC003919 |  |
0.470 | D04TDQ |  |
0.216 | ||
| ENC002703 |  |
0.460 | D02PMO |  |
0.214 | ||