NPs Basic Information
|
Name |
Saptomycin A
|
| Molecular Formula | C24H20O6 | |
| IUPAC Name* |
11-hydroxy-2-[(Z)-3-hydroxyhex-4-en-2-yl]-5-methylnaphtho[2,3-h]chromene-4,7,12-trione
|
|
| SMILES |
C/C=C\C(C(C)C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=CC=C4)O)O
|
|
| InChI |
InChI=1S/C24H20O6/c1-4-6-15(25)12(3)18-10-17(27)19-11(2)9-14-21(24(19)30-18)23(29)20-13(22(14)28)7-5-8-16(20)26/h4-10,12,15,25-26H,1-3H3/b6-4-
|
|
| InChIKey |
CRCKMDDPCOAZQX-XQRVVYSFSA-N
|
|
| Synonyms |
Saptomycin A
|
|
| CAS | NA | |
| PubChem CID | 10250632 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 404.4 | ALogp: | 3.9 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.492 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.915 | MDCK Permeability: | 0.00001310 |
| Pgp-inhibitor: | 0.021 | Pgp-substrate: | 0.951 |
| Human Intestinal Absorption (HIA): | 0.109 | 20% Bioavailability (F20%): | 0.045 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.032 | Plasma Protein Binding (PPB): | 99.18% |
| Volume Distribution (VD): | 0.344 | Fu: | 1.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.681 | CYP1A2-substrate: | 0.861 |
| CYP2C19-inhibitor: | 0.302 | CYP2C19-substrate: | 0.074 |
| CYP2C9-inhibitor: | 0.719 | CYP2C9-substrate: | 0.701 |
| CYP2D6-inhibitor: | 0.235 | CYP2D6-substrate: | 0.191 |
| CYP3A4-inhibitor: | 0.41 | CYP3A4-substrate: | 0.206 |
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ADMET: Excretion
| Clearance (CL): | 3.002 | Half-life (T1/2): | 0.172 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.607 |
| Drug-inuced Liver Injury (DILI): | 0.972 | AMES Toxicity: | 0.887 |
| Rat Oral Acute Toxicity: | 0.357 | Maximum Recommended Daily Dose: | 0.813 |
| Skin Sensitization: | 0.146 | Carcinogencity: | 0.964 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.371 |
| Respiratory Toxicity: | 0.084 |
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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 | ||
| ENC005570 |  |
0.780 | D0N1FS |  |
0.336 | ||
| ENC005571 |  |
0.705 | D06GCK |  |
0.280 | ||
| ENC001964 |  |
0.691 | D0O6KE |  |
0.275 | ||
| ENC005573 |  |
0.535 | D04AIT |  |
0.261 | ||
| ENC000337 |  |
0.489 | D01XWG |  |
0.259 | ||
| ENC005572 |  |
0.476 | D00PEH |  |
0.252 | ||
| ENC000087 |  |
0.404 | D01UBX |  |
0.249 | ||
| ENC004888 |  |
0.404 | D0H1AR |  |
0.248 | ||
| ENC001111 |  |
0.387 | D0G7IY |  |
0.246 | ||
| ENC000966 |  |
0.382 | D06NSS |  |
0.246 | ||