NPs Basic Information
|
Name |
7-deoxy-10-deoxysteffimycinone
|
| Molecular Formula | C21H20O7 | |
| IUPAC Name* |
4,6,9-trihydroxy-2,8-dimethoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
|
|
| SMILES |
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)CC(OC)C(C)(O)C3
|
|
| InChI |
InChI=1S/C21H20O7/c1-21(26)8-9-4-12-17(19(24)11(9)7-15(21)28-3)20(25)16-13(18(12)23)5-10(27-2)6-14(16)22/h4-6,15,22,24,26H,7-8H2,1-3H3
|
|
| InChIKey |
JNIHBMVWSMDAKG-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: | 384.38 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 28 | QED Weighted: | 0.621 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.32 | MDCK Permeability: | 0.00000691 |
| Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.033 |
| Human Intestinal Absorption (HIA): | 0.279 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.004 | Plasma Protein Binding (PPB): | 96.35% |
| Volume Distribution (VD): | 0.511 | Fu: | 12.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.821 | CYP1A2-substrate: | 0.938 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.104 |
| CYP2C9-inhibitor: | 0.358 | CYP2C9-substrate: | 0.716 |
| CYP2D6-inhibitor: | 0.06 | CYP2D6-substrate: | 0.232 |
| CYP3A4-inhibitor: | 0.155 | CYP3A4-substrate: | 0.135 |
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ADMET: Excretion
| Clearance (CL): | 9.786 | Half-life (T1/2): | 0.617 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.706 |
| Drug-inuced Liver Injury (DILI): | 0.93 | AMES Toxicity: | 0.475 |
| Rat Oral Acute Toxicity: | 0.127 | Maximum Recommended Daily Dose: | 0.921 |
| Skin Sensitization: | 0.924 | Carcinogencity: | 0.248 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.628 |
| Respiratory Toxicity: | 0.244 |
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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 |  |
0.750 | D01XWG |  |
0.336 | ||
| ENC003228 |  |
0.674 | D07VLY |  |
0.319 | ||
| ENC005542 |  |
0.637 | D0C9XJ |  |
0.319 | ||
| ENC000966 |  |
0.607 | D01XDL |  |
0.299 | ||
| ENC004539 |  |
0.556 | D07MGA |  |
0.292 | ||
| ENC005280 |  |
0.553 | D0T5XN |  |
0.285 | ||
| ENC000362 |  |
0.547 | D06GCK |  |
0.283 | ||
| ENC005541 |  |
0.542 | D0T8EH |  |
0.280 | ||
| ENC000336 |  |
0.534 | D0N1FS |  |
0.274 | ||
| ENC000941 |  |
0.534 | D07IPB |  |
0.266 | ||