NPs Basic Information
|
Name |
Mollicellin R
|
| Molecular Formula | C21H18O6 | |
| IUPAC Name* |
10-hydroxy-2,2,5,8-tetramethyl-7-oxochromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde
|
|
| SMILES |
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C=C4C(=C3C)C=CC(O4)(C)C)C=O)O
|
|
| InChI |
InChI=1S/C21H18O6/c1-10-7-14(23)13(9-22)19-17(10)20(24)26-18-11(2)12-5-6-21(3,4)27-15(12)8-16(18)25-19/h5-9,23H,1-4H3
|
|
| InChIKey |
WERIJWMZARYEAA-UHFFFAOYSA-N
|
|
| Synonyms |
Mollicellin R
|
|
| CAS | NA | |
| PubChem CID | 146684103 | |
| 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: | 366.4 | ALogp: | 4.3 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.44 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.935 | MDCK Permeability: | 0.00002330 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.571 | 20% Bioavailability (F20%): | 0.216 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.042 | Plasma Protein Binding (PPB): | 100.74% |
| Volume Distribution (VD): | 0.531 | Fu: | 0.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.801 | CYP1A2-substrate: | 0.413 |
| CYP2C19-inhibitor: | 0.751 | CYP2C19-substrate: | 0.245 |
| CYP2C9-inhibitor: | 0.782 | CYP2C9-substrate: | 0.824 |
| CYP2D6-inhibitor: | 0.125 | CYP2D6-substrate: | 0.242 |
| CYP3A4-inhibitor: | 0.579 | CYP3A4-substrate: | 0.202 |
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ADMET: Excretion
| Clearance (CL): | 1.989 | Half-life (T1/2): | 0.225 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.236 | AMES Toxicity: | 0.226 |
| Rat Oral Acute Toxicity: | 0.995 | Maximum Recommended Daily Dose: | 0.913 |
| Skin Sensitization: | 0.833 | Carcinogencity: | 0.867 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.916 |
| Respiratory Toxicity: | 0.889 |
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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 |  |
0.685 | D0FA2O |  |
0.247 | ||
| ENC000921 |  |
0.581 | D06XZW |  |
0.240 | ||
| ENC005959 |  |
0.568 | D06TJJ |  |
0.227 | ||
| ENC002677 |  |
0.563 | D0L1JW |  |
0.213 | ||
| ENC002676 |  |
0.558 | D02PMO |  |
0.212 | ||
| ENC000884 |  |
0.547 | D06GCK |  |
0.212 | ||
| ENC002620 |  |
0.535 | D0Z4XW |  |
0.211 | ||
| ENC002621 |  |
0.520 | D0P1FO |  |
0.211 | ||
| ENC004155 |  |
0.500 | D0FX2Q |  |
0.211 | ||
| ENC004154 |  |
0.491 | D0O6KE |  |
0.208 | ||