NPs Basic Information
|
Name |
8-demethoxy-steffimycin B
|
| Molecular Formula | C28H31NO12 | |
| IUPAC Name* |
4-(3-amino-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
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|
| SMILES |
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)C(OC1OC(C)C(OC)C(O)C1(N)OC)CC(C)(O)C3=O
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| InChI |
InChI=1S/C28H31NO12/c1-10-23(38-4)25(35)28(29,39-5)26(40-10)41-16-9-27(2,36)24(34)14-8-13-19(22(33)18(14)16)21(32)17-12(20(13)31)6-11(37-3)7-15(17)30/h6-8,10,16,23,25-26,30,33,35-36H,9,29H2,1-5H3
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| InChIKey |
LWKHEPBSTDHCIP-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: | 573.55 | ALogp: | 0.7 |
| HBD: | 5 | HBA: | 13 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 204.3 | Aromatic Rings: | 5 |
| Heavy Atoms: | 41 | QED Weighted: | 0.272 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.164 | MDCK Permeability: | 0.00000553 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.997 |
| Human Intestinal Absorption (HIA): | 0.888 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.669 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 89.35% |
| Volume Distribution (VD): | 0.876 | Fu: | 14.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.084 | CYP1A2-substrate: | 0.97 |
| CYP2C19-inhibitor: | 0.006 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.095 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.171 |
| CYP3A4-inhibitor: | 0.163 | CYP3A4-substrate: | 0.169 |
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ADMET: Excretion
| Clearance (CL): | 3.857 | Half-life (T1/2): | 0.182 |
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ADMET: Toxicity
| hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.25 |
| Drug-inuced Liver Injury (DILI): | 0.969 | AMES Toxicity: | 0.656 |
| Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.148 |
| Skin Sensitization: | 0.52 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.411 |
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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 | ||
| ENC005539 |  |
0.729 | D01XWG |  |
0.383 | ||
| ENC001932 |  |
0.640 | D07VLY |  |
0.367 | ||
| ENC005541 |  |
0.636 | D0C9XJ |  |
0.367 | ||
| ENC001063 |  |
0.541 | D01UBX |  |
0.359 | ||
| ENC005542 |  |
0.525 | D01XDL |  |
0.351 | ||
| ENC003228 |  |
0.500 | D0T8EH |  |
0.343 | ||
| ENC005543 |  |
0.476 | D0T5XN |  |
0.339 | ||
| ENC004539 |  |
0.435 | D07IPB |  |
0.312 | ||
| ENC000966 |  |
0.432 | D0FX2Q |  |
0.266 | ||
| ENC005223 |  |
0.420 | D0S0LZ |  |
0.252 | ||