NPs Basic Information
|
Name |
Mollicellin Q
|
| Molecular Formula | C23H26O7 | |
| IUPAC Name* |
11-(ethoxymethyl)-3,10-dihydroxy-2,2,5,8-tetramethyl-3,4-dihydrochromeno[7,6-b][1,4]benzodioxepin-7-one
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|
| SMILES |
CCOCC1=C(C=C(C2=C1OC3=C(C(=C4CC(C(OC4=C3)(C)C)O)C)OC2=O)C)O
|
|
| InChI |
InChI=1S/C23H26O7/c1-6-27-10-14-15(24)7-11(2)19-21(14)28-17-9-16-13(8-18(25)23(4,5)30-16)12(3)20(17)29-22(19)26/h7,9,18,24-25H,6,8,10H2,1-5H3
|
|
| InChIKey |
RCLMCNQLMYPAFZ-UHFFFAOYSA-N
|
|
| Synonyms |
Mollicellin Q
|
|
| CAS | NA | |
| PubChem CID | 146684102 | |
| 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: | 414.4 | ALogp: | 3.3 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.56 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.144 | MDCK Permeability: | 0.00001980 |
| Pgp-inhibitor: | 0.102 | Pgp-substrate: | 0.823 |
| Human Intestinal Absorption (HIA): | 0.123 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.053 | Plasma Protein Binding (PPB): | 99.47% |
| Volume Distribution (VD): | 0.426 | Fu: | 1.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.269 | CYP1A2-substrate: | 0.752 |
| CYP2C19-inhibitor: | 0.141 | CYP2C19-substrate: | 0.272 |
| CYP2C9-inhibitor: | 0.272 | CYP2C9-substrate: | 0.333 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.251 |
| CYP3A4-inhibitor: | 0.137 | CYP3A4-substrate: | 0.292 |
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ADMET: Excretion
| Clearance (CL): | 8.679 | Half-life (T1/2): | 0.257 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.025 |
| Drug-inuced Liver Injury (DILI): | 0.169 | AMES Toxicity: | 0.077 |
| Rat Oral Acute Toxicity: | 0.919 | Maximum Recommended Daily Dose: | 0.846 |
| Skin Sensitization: | 0.182 | Carcinogencity: | 0.684 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.109 |
| Respiratory Toxicity: | 0.811 |
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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 | ||
| ENC004154 |  |
0.766 | D0L7AS |  |
0.268 | ||
| ENC004153 |  |
0.610 | D0P1FO |  |
0.259 | ||
| ENC003918 |  |
0.596 | D06XZW |  |
0.254 | ||
| ENC000919 |  |
0.505 | D02PMO |  |
0.235 | ||
| ENC003845 |  |
0.500 | D0Z4XW |  |
0.234 | ||
| ENC004156 |  |
0.500 | D0WY9N |  |
0.223 | ||
| ENC003920 |  |
0.500 | D07MGA |  |
0.222 | ||
| ENC002489 |  |
0.490 | D0Q0PR |  |
0.218 | ||
| ENC003314 |  |
0.480 | D0FA2O |  |
0.217 | ||
| ENC003919 |  |
0.478 | D0AZ8C |  |
0.216 | ||