NPs Basic Information
|
Name |
TMC 256 A1
|
| Molecular Formula | C16H16O4 | |
| IUPAC Name* |
6,9-dihydroxy-8-methoxy-3-methyl-3,4-dihydro-2H-anthracen-1-one
|
|
| SMILES |
COc1cc(O)cc2cc3c(c(O)c12)C(=O)CC(C)C3
|
|
| InChI |
InChI=1S/C16H16O4/c1-8-3-9-5-10-6-11(17)7-13(20-2)15(10)16(19)14(9)12(18)4-8/h5-8,17,19H,3-4H2,1-2H3
|
|
| InChIKey |
VNBDSPJNNXHYNG-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: | 272.3 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.828 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.754 | MDCK Permeability: | 0.00001230 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.043 |
| 30% Bioavailability (F30%): | 0.153 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.041 | Plasma Protein Binding (PPB): | 96.66% |
| Volume Distribution (VD): | 0.812 | Fu: | 3.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.971 | CYP1A2-substrate: | 0.846 |
| CYP2C19-inhibitor: | 0.596 | CYP2C19-substrate: | 0.16 |
| CYP2C9-inhibitor: | 0.698 | CYP2C9-substrate: | 0.875 |
| CYP2D6-inhibitor: | 0.766 | CYP2D6-substrate: | 0.614 |
| CYP3A4-inhibitor: | 0.468 | CYP3A4-substrate: | 0.109 |
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ADMET: Excretion
| Clearance (CL): | 13.262 | Half-life (T1/2): | 0.674 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.087 |
| Drug-inuced Liver Injury (DILI): | 0.718 | AMES Toxicity: | 0.548 |
| Rat Oral Acute Toxicity: | 0.448 | Maximum Recommended Daily Dose: | 0.915 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.643 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.905 |
| Respiratory Toxicity: | 0.814 |
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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 | ||
| ENC001001 |  |
0.577 | D07MGA |  |
0.415 | ||
| ENC006014 |  |
0.477 | D06GCK |  |
0.305 | ||
| ENC000938 |  |
0.456 | D0J4IX |  |
0.286 | ||
| ENC002387 |  |
0.455 | D0K8KX |  |
0.264 | ||
| ENC000700 |  |
0.415 | D0C1SF |  |
0.263 | ||
| ENC001509 |  |
0.409 | D02LZB |  |
0.262 | ||
| ENC004789 |  |
0.397 | D04AIT |  |
0.256 | ||
| ENC003504 |  |
0.392 | D09DHY |  |
0.250 | ||
| ENC005648 |  |
0.383 | D0L1JW |  |
0.250 | ||
| ENC000939 |  |
0.383 | D0I9HF |  |
0.245 | ||