NPs Basic Information
|
Name |
mollicellin M
|
| Molecular Formula | C21H17ClO7 | |
| IUPAC Name* |
9-chloro-10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-3H-chromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde
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| SMILES |
CC1=C2C(=O)CC(OC2=CC3=C1OC(=O)C4=C(C(=C(C(=C4O3)C=O)O)Cl)C)(C)C
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| InChI |
InChI=1S/C21H17ClO7/c1-8-15-19(10(7-23)17(25)16(8)22)27-13-5-12-14(9(2)18(13)28-20(15)26)11(24)6-21(3,4)29-12/h5,7,25H,6H2,1-4H3
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| InChIKey |
LBLDXSZDCOFIAT-UHFFFAOYSA-N
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| Synonyms |
mollicellin M; Mollicelline M; XOG346ACOO; CHEBI:68726; 1179374-66-3; 2H,7H-1-Benzopyrano(7,6-b)(1,4)benzodioxepin-11-carboxaldehyde, 9-chloro-3,4-dihydro-10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-; UNII-XOG346ACOO; CHEMBL1077769; DTXSID901103983; Q27137146; 9-chloro-10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde; 9-chloro-10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-3H-chromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde; 9-Chloro-3,4-dihydro-10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-2H,7H-1-benzopyrano[7,6-b][1,4]benzodioxepin-11-carboxaldehyde
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| CAS | 1179374-66-3 | |
| PubChem CID | 44254338 | |
| ChEMBL ID | CHEMBL1077769 |
*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: | 416.8 | ALogp: | 4.0 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.395 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.826 | MDCK Permeability: | 0.00002350 |
| Pgp-inhibitor: | 0.023 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.16 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.026 | Plasma Protein Binding (PPB): | 99.62% |
| Volume Distribution (VD): | 0.935 | Fu: | 0.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.38 | CYP1A2-substrate: | 0.2 |
| CYP2C19-inhibitor: | 0.621 | CYP2C19-substrate: | 0.293 |
| CYP2C9-inhibitor: | 0.871 | CYP2C9-substrate: | 0.846 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.231 |
| CYP3A4-inhibitor: | 0.183 | CYP3A4-substrate: | 0.151 |
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ADMET: Excretion
| Clearance (CL): | 1.966 | Half-life (T1/2): | 0.163 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.048 |
| Drug-inuced Liver Injury (DILI): | 0.374 | AMES Toxicity: | 0.084 |
| Rat Oral Acute Toxicity: | 0.988 | Maximum Recommended Daily Dose: | 0.85 |
| Skin Sensitization: | 0.535 | Carcinogencity: | 0.444 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.869 |
| Respiratory Toxicity: | 0.817 |
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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 | ||
| ENC000919 |  |
0.770 | D06XZW |  |
0.242 | ||
| ENC000920 |  |
0.736 | D0C1SF |  |
0.233 | ||
| ENC002620 |  |
0.625 | D0OY9S |  |
0.209 | ||
| ENC004156 |  |
0.520 | D0FX2Q |  |
0.206 | ||
| ENC005961 |  |
0.481 | D0R6RC |  |
0.197 | ||
| ENC000632 |  |
0.481 | D0G3DL |  |
0.197 | ||
| ENC002864 |  |
0.461 | D0WY9N |  |
0.194 | ||
| ENC005959 |  |
0.430 | D0O6KE |  |
0.192 | ||
| ENC000921 |  |
0.425 | D01XWG |  |
0.191 | ||
| ENC004155 |  |
0.404 | D0FA2O |  |
0.190 | ||