NPs Basic Information
|
Name |
mollicellin Y
|
| Molecular Formula | C22H22O8 | |
| IUPAC Name* |
4,9-dihydroxy-10-(hydroxymethyl)-3-methoxy-1,7-dimethyl-2-(3-methylbut-2-enoyl)benzo[b][1,4]benzodioxepin-6-one
|
|
| SMILES |
COc1c(O)c2c(c(C)c1C(=O)C=C(C)C)Oc1c(CO)c(O)cc(C)c1C(=O)O2
|
|
| InChI |
InChI=1S/C22H22O8/c1-9(2)6-14(25)16-11(4)18-21(17(26)20(16)28-5)30-22(27)15-10(3)7-13(24)12(8-23)19(15)29-18/h6-7,23-24,26H,8H2,1-5H3
|
|
| InChIKey |
BEUFDZBFKIWYMK-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 414.41 | ALogp: | 3.7 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 122.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 30 | QED Weighted: | 0.291 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.024 | MDCK Permeability: | 0.00001560 |
| Pgp-inhibitor: | 0.024 | Pgp-substrate: | 0.387 |
| Human Intestinal Absorption (HIA): | 0.571 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.004 | Plasma Protein Binding (PPB): | 96.24% |
| Volume Distribution (VD): | 0.494 | Fu: | 3.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.656 | CYP1A2-substrate: | 0.855 |
| CYP2C19-inhibitor: | 0.256 | CYP2C19-substrate: | 0.328 |
| CYP2C9-inhibitor: | 0.622 | CYP2C9-substrate: | 0.621 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.301 |
| CYP3A4-inhibitor: | 0.302 | CYP3A4-substrate: | 0.328 |
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ADMET: Excretion
| Clearance (CL): | 4.325 | Half-life (T1/2): | 0.807 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.013 |
| Drug-inuced Liver Injury (DILI): | 0.321 | AMES Toxicity: | 0.175 |
| Rat Oral Acute Toxicity: | 0.996 | Maximum Recommended Daily Dose: | 0.933 |
| Skin Sensitization: | 0.806 | Carcinogencity: | 0.343 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.907 |
| Respiratory Toxicity: | 0.692 |
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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 | ||
| ENC000631 |  |
0.798 | D0WY9N |  |
0.302 | ||
| ENC000632 |  |
0.653 | D0Q0PR |  |
0.259 | ||
| ENC005960 |  |
0.633 | D04FBR |  |
0.256 | ||
| ENC002703 |  |
0.578 | D03RTK |  |
0.242 | ||
| ENC002489 |  |
0.561 | D06GCK |  |
0.242 | ||
| ENC003845 |  |
0.526 | D05QDC |  |
0.241 | ||
| ENC005961 |  |
0.514 | D0FX2Q |  |
0.238 | ||
| ENC003918 |  |
0.495 | D0B1IP |  |
0.230 | ||
| ENC002595 |  |
0.489 | D0O6KE |  |
0.218 | ||
| ENC004153 |  |
0.486 | D0V6OA |  |
0.214 | ||