NPs Basic Information
|
Name |
3-methy ether-fusaruhin
|
| Molecular Formula | C16H16O7 | |
| IUPAC Name* |
5,10-dihydroxy-3,7-dimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-6,9-dione
|
|
| SMILES |
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC(C)(OC)OC3
|
|
| InChI |
InChI=1S/C16H16O7/c1-16(22-3)5-7-8(6-23-16)14(19)11-9(17)4-10(21-2)15(20)12(11)13(7)18/h4,18-19H,5-6H2,1-3H3
|
|
| InChIKey |
PWMFGOSJHPPEPT-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| 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: | 320.3 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.803 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.324 | MDCK Permeability: | 0.00000742 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.223 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 92.68% |
| Volume Distribution (VD): | 0.847 | Fu: | 11.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.947 | CYP1A2-substrate: | 0.944 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.101 |
| CYP2C9-inhibitor: | 0.135 | CYP2C9-substrate: | 0.809 |
| CYP2D6-inhibitor: | 0.291 | CYP2D6-substrate: | 0.245 |
| CYP3A4-inhibitor: | 0.144 | CYP3A4-substrate: | 0.329 |
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ADMET: Excretion
| Clearance (CL): | 3.62 | Half-life (T1/2): | 0.892 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.147 |
| Drug-inuced Liver Injury (DILI): | 0.826 | AMES Toxicity: | 0.645 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.079 |
| Skin Sensitization: | 0.344 | Carcinogencity: | 0.955 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.126 |
| Respiratory Toxicity: | 0.742 |
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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 | ||
| ENC000709 |  |
0.779 | D01XWG |  |
0.299 | ||
| ENC005095 |  |
0.746 | D07VLY |  |
0.282 | ||
| ENC002308 |  |
0.658 | D0C9XJ |  |
0.282 | ||
| ENC005119 |  |
0.653 | D01XDL |  |
0.270 | ||
| ENC002036 |  |
0.577 | D0C1SF |  |
0.257 | ||
| ENC000925 |  |
0.566 | D0T5XN |  |
0.252 | ||
| ENC004459 |  |
0.550 | D06GCK |  |
0.248 | ||
| ENC005342 |  |
0.500 | D0T8EH |  |
0.247 | ||
| ENC006088 |  |
0.500 | D07IPB |  |
0.235 | ||
| ENC000334 |  |
0.500 | D06XZW |  |
0.223 | ||