NPs Basic Information
|
Name |
acremosorbicillinoids B
|
| Molecular Formula | C13H18O5 | |
| IUPAC Name* |
1-(2,4-dihydroxy-5-methylphenyl)-4,5-dihydroxyhexan-1-one
|
|
| SMILES |
Cc1cc(C(=O)CCC(O)C(C)O)c(O)cc1O
|
|
| InChI |
InChI=1S/C13H18O5/c1-7-5-9(13(18)6-12(7)17)11(16)4-3-10(15)8(2)14/h5-6,8,10,14-15,17-18H,3-4H2,1-2H3/t8-,10-/m0/s1
|
|
| InChIKey |
RJYZZVMURDHAJX-WPRPVWTQSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 254.28 | ALogp: | 1.1 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.598 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.827 | MDCK Permeability: | 0.00000448 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.477 |
| Human Intestinal Absorption (HIA): | 0.237 | 20% Bioavailability (F20%): | 0.299 |
| 30% Bioavailability (F30%): | 0.913 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.277 | Plasma Protein Binding (PPB): | 61.75% |
| Volume Distribution (VD): | 0.838 | Fu: | 33.07% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.289 | CYP1A2-substrate: | 0.623 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.073 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.61 |
| CYP2D6-inhibitor: | 0.079 | CYP2D6-substrate: | 0.397 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.143 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 15.734 | Half-life (T1/2): | 0.874 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.068 |
| Drug-inuced Liver Injury (DILI): | 0.323 | AMES Toxicity: | 0.495 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.168 |
| Skin Sensitization: | 0.087 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.181 |
| Respiratory Toxicity: | 0.144 |
——————————————————————————————————————————
*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 | ||
| ENC004178 |  |
0.643 | D0I3RO |  |
0.303 | ||
| ENC002142 |  |
0.579 | D0I8FI |  |
0.299 | ||
| ENC002653 |  |
0.414 | D02UFG |  |
0.279 | ||
| ENC002464 |  |
0.377 | D08HUC |  |
0.278 | ||
| ENC005228 |  |
0.373 | D0U3YB |  |
0.274 | ||
| ENC002928 |  |
0.373 | D08HVR |  |
0.273 | ||
| ENC002155 |  |
0.366 | D0BA6T |  |
0.265 | ||
| ENC004302 |  |
0.364 | D04PHC |  |
0.262 | ||
| ENC004301 |  |
0.364 | D0U0OT |  |
0.261 | ||
| ENC005901 |  |
0.354 | D0Y6KO |  |
0.257 | ||