NPs Basic Information
|
Name |
mollicellin X
|
| Molecular Formula | C22H21ClO8 | |
| IUPAC Name* |
8-chloro-4,9-dihydroxy-3-methoxy-1,7-dimethyl-2-(3-methylbutanoyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
|
|
| SMILES |
COc1c(O)c2c(c(C)c1C(=O)CC(C)C)Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2
|
|
| InChI |
InChI=1S/C22H21ClO8/c1-8(2)6-12(25)13-10(4)18-21(17(27)20(13)29-5)31-22(28)14-9(3)15(23)16(26)11(7-24)19(14)30-18/h7-8,26-27H,6H2,1-5H3
|
|
| InChIKey |
AQSRALJCIBXGQA-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: | 448.86 | ALogp: | 4.7 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 119.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.278 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.97 | MDCK Permeability: | 0.00002070 |
| Pgp-inhibitor: | 0.106 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.489 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 99.93% |
| Volume Distribution (VD): | 0.676 | Fu: | 1.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.225 | CYP1A2-substrate: | 0.218 |
| CYP2C19-inhibitor: | 0.437 | CYP2C19-substrate: | 0.468 |
| CYP2C9-inhibitor: | 0.887 | CYP2C9-substrate: | 0.888 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.174 |
| CYP3A4-inhibitor: | 0.151 | CYP3A4-substrate: | 0.151 |
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ADMET: Excretion
| Clearance (CL): | 1.169 | Half-life (T1/2): | 0.248 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.014 |
| Drug-inuced Liver Injury (DILI): | 0.493 | AMES Toxicity: | 0.078 |
| Rat Oral Acute Toxicity: | 0.996 | Maximum Recommended Daily Dose: | 0.915 |
| Skin Sensitization: | 0.735 | Carcinogencity: | 0.076 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.938 |
| Respiratory Toxicity: | 0.48 |
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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 |  |
0.780 | D0WY9N |  |
0.318 | ||
| ENC000632 |  |
0.763 | D0O6KE |  |
0.234 | ||
| ENC000631 |  |
0.588 | D04FBR |  |
0.225 | ||
| ENC000920 |  |
0.573 | D05CHI |  |
0.217 | ||
| ENC005959 |  |
0.554 | D0T5XN |  |
0.215 | ||
| ENC005962 |  |
0.514 | D0FX2Q |  |
0.215 | ||
| ENC002621 |  |
0.481 | D06GCK |  |
0.208 | ||
| ENC002864 |  |
0.443 | D03RTK |  |
0.207 | ||
| ENC002620 |  |
0.441 | D0L5FY |  |
0.207 | ||
| ENC002677 |  |
0.426 | D0G3DL |  |
0.205 | ||