NPs Basic Information
|
Name |
mollicellin W
|
| Molecular Formula | C22H22O8 | |
| IUPAC Name* |
4,9-dihydroxy-3-methoxy-1,7-dimethyl-2-(3-methylbutanoyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
|
|
| SMILES |
COc1c(O)c2c(c(C)c1C(=O)CC(C)C)Oc1c(C=O)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/h7-9,24,26H,6H2,1-5H3
|
|
| InChIKey |
JKOTVXZLHSECLW-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: | 4.1 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 30 | QED Weighted: | 0.313 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.943 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.46 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 98.20% |
| Volume Distribution (VD): | 0.749 | Fu: | 1.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.378 | CYP1A2-substrate: | 0.312 |
| CYP2C19-inhibitor: | 0.675 | CYP2C19-substrate: | 0.267 |
| CYP2C9-inhibitor: | 0.853 | CYP2C9-substrate: | 0.849 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.191 |
| CYP3A4-inhibitor: | 0.294 | CYP3A4-substrate: | 0.151 |
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ADMET: Excretion
| Clearance (CL): | 1.435 | Half-life (T1/2): | 0.313 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.008 |
| Drug-inuced Liver Injury (DILI): | 0.404 | AMES Toxicity: | 0.153 |
| Rat Oral Acute Toxicity: | 0.997 | Maximum Recommended Daily Dose: | 0.926 |
| Skin Sensitization: | 0.728 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.939 |
| Respiratory Toxicity: | 0.539 |
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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 | ||
| ENC005961 |  |
0.780 | D0WY9N |  |
0.313 | ||
| ENC000631 |  |
0.758 | D0O6KE |  |
0.269 | ||
| ENC005959 |  |
0.722 | D06GCK |  |
0.242 | ||
| ENC005962 |  |
0.633 | D0L5FY |  |
0.232 | ||
| ENC000632 |  |
0.588 | D0FX2Q |  |
0.231 | ||
| ENC002677 |  |
0.578 | D03RTK |  |
0.229 | ||
| ENC002864 |  |
0.573 | D0Q0PR |  |
0.228 | ||
| ENC002620 |  |
0.564 | D04FBR |  |
0.228 | ||
| ENC000884 |  |
0.515 | D0T5XN |  |
0.218 | ||
| ENC000921 |  |
0.515 | D05CHI |  |
0.213 | ||