NPs Basic Information
|
Name |
Simplicildone J
|
| Molecular Formula | C25H24O6 | |
| IUPAC Name* |
3,9-dihydroxy-1,4,7-trimethyl-10-(2-phenylethoxymethyl)benzo[b][1,4]benzodioxepin-6-one
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|
| SMILES |
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)O)C)COCCC4=CC=CC=C4)O
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|
| InChI |
InChI=1S/C25H24O6/c1-14-11-20(27)18(13-29-10-9-17-7-5-4-6-8-17)24-21(14)25(28)31-23-16(3)19(26)12-15(2)22(23)30-24/h4-8,11-12,26-27H,9-10,13H2,1-3H3
|
|
| InChIKey |
MFCPLWXSKQXJMR-UHFFFAOYSA-N
|
|
| Synonyms |
Simplicildone J
|
|
| CAS | NA | |
| PubChem CID | 146683462 | |
| 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: | 420.5 | ALogp: | 4.9 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.326 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.195 | MDCK Permeability: | 0.00002090 |
| Pgp-inhibitor: | 0.18 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.042 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.025 | Plasma Protein Binding (PPB): | 100.69% |
| Volume Distribution (VD): | 0.496 | Fu: | 0.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.59 | CYP1A2-substrate: | 0.62 |
| CYP2C19-inhibitor: | 0.868 | CYP2C19-substrate: | 0.099 |
| CYP2C9-inhibitor: | 0.676 | CYP2C9-substrate: | 0.638 |
| CYP2D6-inhibitor: | 0.033 | CYP2D6-substrate: | 0.606 |
| CYP3A4-inhibitor: | 0.281 | CYP3A4-substrate: | 0.434 |
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ADMET: Excretion
| Clearance (CL): | 9.789 | Half-life (T1/2): | 0.364 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.298 | AMES Toxicity: | 0.379 |
| Rat Oral Acute Toxicity: | 0.951 | Maximum Recommended Daily Dose: | 0.934 |
| Skin Sensitization: | 0.937 | Carcinogencity: | 0.67 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.914 |
| Respiratory Toxicity: | 0.484 |
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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 | ||
| ENC003918 |  |
0.685 | D0A8XN |  |
0.283 | ||
| ENC003845 |  |
0.652 | D02TJS |  |
0.274 | ||
| ENC002703 |  |
0.620 | D06TJJ |  |
0.272 | ||
| ENC003919 |  |
0.593 | D0V7XF |  |
0.264 | ||
| ENC002677 |  |
0.552 | D00PEH |  |
0.261 | ||
| ENC003921 |  |
0.540 | D09ZXR |  |
0.253 | ||
| ENC003922 |  |
0.540 | D02VIT |  |
0.252 | ||
| ENC004231 |  |
0.500 | D0L5YV |  |
0.252 | ||
| ENC003314 |  |
0.500 | D0T0KA |  |
0.252 | ||
| ENC003923 |  |
0.496 | D0N6RF |  |
0.252 | ||