NPs Basic Information
|
Name |
8-demethoxy-10-deoxysteffimycin B
|
| Molecular Formula | C28H32O11 | |
| IUPAC Name* |
4,6,9-trihydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-2-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
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| SMILES |
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)C(OC1OC(C)C(OC)C(O)C1OC)CC(C)(O)C3
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| InChI |
InChI=1S/C28H32O11/c1-11-25(36-4)24(33)26(37-5)27(38-11)39-17-10-28(2,34)9-12-6-14-20(22(31)18(12)17)23(32)19-15(21(14)30)7-13(35-3)8-16(19)29/h6-8,11,17,24-27,29,31,33-34H,9-10H2,1-5H3
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| InChIKey |
RPBBLWPRKUUHJZ-UHFFFAOYSA-N
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| 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: | 544.55 | ALogp: | 1.8 |
| HBD: | 4 | HBA: | 11 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 161.2 | Aromatic Rings: | 5 |
| Heavy Atoms: | 39 | QED Weighted: | 0.373 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.131 | MDCK Permeability: | 0.00000795 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.989 |
| Human Intestinal Absorption (HIA): | 0.841 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.034 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.005 | Plasma Protein Binding (PPB): | 90.10% |
| Volume Distribution (VD): | 0.715 | Fu: | 18.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.12 | CYP1A2-substrate: | 0.946 |
| CYP2C19-inhibitor: | 0.008 | CYP2C19-substrate: | 0.098 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.153 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.162 |
| CYP3A4-inhibitor: | 0.096 | CYP3A4-substrate: | 0.124 |
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ADMET: Excretion
| Clearance (CL): | 5.026 | Half-life (T1/2): | 0.209 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.384 |
| Drug-inuced Liver Injury (DILI): | 0.956 | AMES Toxicity: | 0.545 |
| Rat Oral Acute Toxicity: | 0.061 | Maximum Recommended Daily Dose: | 0.247 |
| Skin Sensitization: | 0.707 | Carcinogencity: | 0.081 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.04 |
| Respiratory Toxicity: | 0.349 |
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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 | ||
| ENC001932 |  |
0.711 | D01XWG |  |
0.403 | ||
| ENC005539 |  |
0.659 | D07VLY |  |
0.386 | ||
| ENC005540 |  |
0.636 | D0C9XJ |  |
0.386 | ||
| ENC003228 |  |
0.627 | D01UBX |  |
0.373 | ||
| ENC005543 |  |
0.542 | D01XDL |  |
0.369 | ||
| ENC001063 |  |
0.484 | D0T8EH |  |
0.359 | ||
| ENC004539 |  |
0.460 | D0T5XN |  |
0.355 | ||
| ENC005542 |  |
0.455 | D07IPB |  |
0.333 | ||
| ENC000966 |  |
0.447 | D0I9HF |  |
0.280 | ||
| ENC002439 |  |
0.443 | D0H0SJ |  |
0.275 | ||