NPs Basic Information
|
Name |
mollicellin V
|
| Molecular Formula | C21H20O7 | |
| IUPAC Name* |
2,9-dihydroxy-4,7-dimethyl-3-(3-methylbutanoyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
|
|
| SMILES |
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(cc(O)c(C(=O)CC(C)C)c1C)O2
|
|
| InChI |
InChI=1S/C21H20O7/c1-9(2)5-14(24)18-11(4)19-16(7-15(18)25)27-20-12(8-22)13(23)6-10(3)17(20)21(26)28-19/h6-9,23,25H,5H2,1-4H3
|
|
| InChIKey |
CMSVDUUSROLXPJ-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: | 384.38 | ALogp: | 4.1 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 110.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.34 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.972 | MDCK Permeability: | 0.00002190 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.092 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 99.01% |
| Volume Distribution (VD): | 0.775 | Fu: | 0.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.724 | CYP1A2-substrate: | 0.127 |
| CYP2C19-inhibitor: | 0.789 | CYP2C19-substrate: | 0.071 |
| CYP2C9-inhibitor: | 0.853 | CYP2C9-substrate: | 0.774 |
| CYP2D6-inhibitor: | 0.074 | CYP2D6-substrate: | 0.185 |
| CYP3A4-inhibitor: | 0.304 | CYP3A4-substrate: | 0.119 |
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ADMET: Excretion
| Clearance (CL): | 3.503 | Half-life (T1/2): | 0.332 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.476 | AMES Toxicity: | 0.219 |
| Rat Oral Acute Toxicity: | 0.908 | Maximum Recommended Daily Dose: | 0.94 |
| Skin Sensitization: | 0.855 | Carcinogencity: | 0.156 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.957 |
| Respiratory Toxicity: | 0.578 |
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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 | ||
| ENC005960 |  |
0.722 | D0O6KE |  |
0.281 | ||
| ENC000921 |  |
0.682 | D0WY9N |  |
0.254 | ||
| ENC000884 |  |
0.644 | D0FA2O |  |
0.232 | ||
| ENC002677 |  |
0.612 | D0G5UB |  |
0.216 | ||
| ENC000919 |  |
0.573 | D07MGA |  |
0.214 | ||
| ENC002676 |  |
0.570 | D0H2ZW |  |
0.214 | ||
| ENC004156 |  |
0.568 | D0Q0PR |  |
0.213 | ||
| ENC005961 |  |
0.554 | D0R0MW |  |
0.211 | ||
| ENC000631 |  |
0.550 | D00PEH |  |
0.210 | ||
| ENC002489 |  |
0.542 | D06GCK |  |
0.210 | ||