NPs Basic Information
|
Name |
7-deoxy-8-demethoxysteffimycinone
|
| Molecular Formula | C20H16O7 | |
| IUPAC Name* |
2,5,7-trihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
|
|
| SMILES |
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)CCC(C)(O)C3=O
|
|
| InChI |
InChI=1S/C20H16O7/c1-20(26)4-3-9-10(19(20)25)7-12-15(17(9)23)18(24)14-11(16(12)22)5-8(27-2)6-13(14)21/h5-7,21,23,26H,3-4H2,1-2H3
|
|
| InChIKey |
UYCMWVUVTYYQMO-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: | 368.34 | ALogp: | 1.8 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 121.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.603 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.24 | MDCK Permeability: | 0.00000738 |
| Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.55 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.816 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.006 | Plasma Protein Binding (PPB): | 95.19% |
| Volume Distribution (VD): | 0.574 | Fu: | 12.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.828 | CYP1A2-substrate: | 0.618 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.515 | CYP2C9-substrate: | 0.516 |
| CYP2D6-inhibitor: | 0.063 | CYP2D6-substrate: | 0.156 |
| CYP3A4-inhibitor: | 0.238 | CYP3A4-substrate: | 0.098 |
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ADMET: Excretion
| Clearance (CL): | 3.909 | Half-life (T1/2): | 0.641 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.119 |
| Drug-inuced Liver Injury (DILI): | 0.935 | AMES Toxicity: | 0.552 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.838 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.118 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.781 |
| Respiratory Toxicity: | 0.272 |
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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 | ||
| ENC001063 |  |
0.736 | D01XWG |  |
0.313 | ||
| ENC005543 |  |
0.637 | D0C9XJ |  |
0.307 | ||
| ENC000966 |  |
0.630 | D07VLY |  |
0.307 | ||
| ENC003228 |  |
0.622 | D01XDL |  |
0.295 | ||
| ENC004539 |  |
0.573 | D0N1FS |  |
0.281 | ||
| ENC000362 |  |
0.566 | D07MGA |  |
0.276 | ||
| ENC005280 |  |
0.554 | D0T8EH |  |
0.269 | ||
| ENC000336 |  |
0.553 | D0T5XN |  |
0.266 | ||
| ENC001497 |  |
0.547 | D01UBX |  |
0.261 | ||
| ENC002229 |  |
0.533 | D06GCK |  |
0.257 | ||