NPs Basic Information
|
Name |
Cytosporone U
|
| Molecular Formula | C16H24O4 | |
| IUPAC Name* |
2-(3,5-dihydroxy-2-octylphenyl)acetic acid
|
|
| SMILES |
CCCCCCCCC1=C(C=C(C=C1O)O)CC(=O)O
|
|
| InChI |
InChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-14-12(10-16(19)20)9-13(17)11-15(14)18/h9,11,17-18H,2-8,10H2,1H3,(H,19,20)
|
|
| InChIKey |
YQAXASRJBLFFOX-UHFFFAOYSA-N
|
|
| Synonyms |
Cytosporone U
|
|
| CAS | NA | |
| PubChem CID | 71583005 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 280.36 | ALogp: | 4.7 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.588 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.021 | MDCK Permeability: | 0.00002560 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.998 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.016 | Plasma Protein Binding (PPB): | 97.20% |
| Volume Distribution (VD): | 0.158 | Fu: | 2.79% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.354 | CYP1A2-substrate: | 0.53 |
| CYP2C19-inhibitor: | 0.091 | CYP2C19-substrate: | 0.084 |
| CYP2C9-inhibitor: | 0.374 | CYP2C9-substrate: | 0.981 |
| CYP2D6-inhibitor: | 0.236 | CYP2D6-substrate: | 0.361 |
| CYP3A4-inhibitor: | 0.044 | CYP3A4-substrate: | 0.048 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.599 | Half-life (T1/2): | 0.927 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.116 |
| Drug-inuced Liver Injury (DILI): | 0.225 | AMES Toxicity: | 0.459 |
| Rat Oral Acute Toxicity: | 0.142 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.91 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.283 | Eye Irritation: | 0.905 |
| Respiratory Toxicity: | 0.315 |
——————————————————————————————————————————
*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 | ||
| ENC002047 |  |
0.672 | D07UHS |  |
0.330 | ||
| ENC004818 |  |
0.611 | D0XN8C |  |
0.326 | ||
| ENC004670 |  |
0.592 | D0E4WR |  |
0.324 | ||
| ENC004665 |  |
0.556 | D0Z5BC |  |
0.319 | ||
| ENC003741 |  |
0.553 | D0I4DQ |  |
0.305 | ||
| ENC004669 |  |
0.553 | D0O1PH |  |
0.301 | ||
| ENC004667 |  |
0.533 | D0P1RL |  |
0.299 | ||
| ENC003972 |  |
0.532 | D0O1UZ |  |
0.297 | ||
| ENC002055 |  |
0.532 | D04VKS |  |
0.290 | ||
| ENC003027 |  |
0.513 | D0O1TC |  |
0.283 | ||