NPs Basic Information
|
Name |
Mollicellin O
|
| Molecular Formula | C23H26O6 | |
| IUPAC Name* |
10-(ethoxymethyl)-2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
|
|
| SMILES |
CCOCC1=C(C=C(C2=C1OC3=C(C(=C(C(=C3)O)CC=C(C)C)C)OC2=O)C)O
|
|
| InChI |
InChI=1S/C23H26O6/c1-6-27-11-16-17(24)9-13(4)20-22(16)28-19-10-18(25)15(8-7-12(2)3)14(5)21(19)29-23(20)26/h7,9-10,24-25H,6,8,11H2,1-5H3
|
|
| InChIKey |
BNZBULUKUXRXNL-UHFFFAOYSA-N
|
|
| Synonyms |
Mollicellin O
|
|
| CAS | NA | |
| PubChem CID | 146684100 | |
| 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: | 398.4 | ALogp: | 4.9 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.398 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.992 | MDCK Permeability: | 0.00001820 |
| Pgp-inhibitor: | 0.573 | Pgp-substrate: | 0.259 |
| Human Intestinal Absorption (HIA): | 0.096 | 20% Bioavailability (F20%): | 0.878 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.02 | Plasma Protein Binding (PPB): | 99.05% |
| Volume Distribution (VD): | 0.563 | Fu: | 1.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.553 | CYP1A2-substrate: | 0.574 |
| CYP2C19-inhibitor: | 0.778 | CYP2C19-substrate: | 0.105 |
| CYP2C9-inhibitor: | 0.728 | CYP2C9-substrate: | 0.534 |
| CYP2D6-inhibitor: | 0.031 | CYP2D6-substrate: | 0.255 |
| CYP3A4-inhibitor: | 0.198 | CYP3A4-substrate: | 0.16 |
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ADMET: Excretion
| Clearance (CL): | 12.853 | Half-life (T1/2): | 0.391 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.024 |
| Drug-inuced Liver Injury (DILI): | 0.281 | AMES Toxicity: | 0.144 |
| Rat Oral Acute Toxicity: | 0.887 | Maximum Recommended Daily Dose: | 0.732 |
| Skin Sensitization: | 0.77 | Carcinogencity: | 0.299 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.894 |
| Respiratory Toxicity: | 0.632 |
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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 | ||
| ENC002489 |  |
0.810 | D0Q0PR |  |
0.253 | ||
| ENC000921 |  |
0.727 | D0WY9N |  |
0.237 | ||
| ENC000884 |  |
0.689 | D04FBR |  |
0.230 | ||
| ENC003918 |  |
0.652 | D0FA2O |  |
0.223 | ||
| ENC004155 |  |
0.610 | D0O6KE |  |
0.220 | ||
| ENC004154 |  |
0.598 | D07MGA |  |
0.217 | ||
| ENC003845 |  |
0.548 | D0O1UZ |  |
0.214 | ||
| ENC003314 |  |
0.511 | D02PMO |  |
0.213 | ||
| ENC005959 |  |
0.510 | D06GCK |  |
0.213 | ||
| ENC002703 |  |
0.500 | D0Z4XW |  |
0.212 | ||