NPs Basic Information
|
Name |
Spoxazomicin C
|
| Molecular Formula | C10H11NO3 | |
| IUPAC Name* |
2-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenol
|
|
| SMILES |
C1C(N=C(O1)C2=CC=CC=C2O)CO
|
|
| InChI |
InChI=1S/C10H11NO3/c12-5-7-6-14-10(11-7)8-3-1-2-4-9(8)13/h1-4,7,12-13H,5-6H2
|
|
| InChIKey |
KSWPNAGSVMAXMO-UHFFFAOYSA-N
|
|
| Synonyms |
Spoxazomicin C
|
|
| CAS | NA | |
| PubChem CID | 136065872 | |
| 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: | 193.2 | ALogp: | 0.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 62.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.734 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.619 | MDCK Permeability: | 0.00003090 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.136 | Plasma Protein Binding (PPB): | 59.79% |
| Volume Distribution (VD): | 1.264 | Fu: | 42.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.807 | CYP1A2-substrate: | 0.305 |
| CYP2C19-inhibitor: | 0.045 | CYP2C19-substrate: | 0.465 |
| CYP2C9-inhibitor: | 0.05 | CYP2C9-substrate: | 0.572 |
| CYP2D6-inhibitor: | 0.107 | CYP2D6-substrate: | 0.231 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.264 |
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ADMET: Excretion
| Clearance (CL): | 7.315 | Half-life (T1/2): | 0.752 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.401 |
| Drug-inuced Liver Injury (DILI): | 0.678 | AMES Toxicity: | 0.202 |
| Rat Oral Acute Toxicity: | 0.112 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.369 | Carcinogencity: | 0.061 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.618 |
| Respiratory Toxicity: | 0.724 |
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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 | ||
| ENC001378 |  |
0.778 | D07HBX |  |
0.340 | ||
| ENC003600 |  |
0.438 | D05OIS |  |
0.286 | ||
| ENC003518 |  |
0.438 | D0F5ZM |  |
0.281 | ||
| ENC005498 |  |
0.388 | D0R8PX |  |
0.266 | ||
| ENC000754 |  |
0.388 | D0D5GG |  |
0.262 | ||
| ENC000021 |  |
0.378 | D09ZIS |  |
0.254 | ||
| ENC003520 |  |
0.367 | D0A5CM |  |
0.253 | ||
| ENC000028 |  |
0.348 | D06BQU |  |
0.250 | ||
| ENC000409 |  |
0.346 | D03GET |  |
0.246 | ||
| ENC002244 |  |
0.340 | D03RZV |  |
0.246 | ||