NPs Basic Information
|
Name |
Cytosporone A
|
| Molecular Formula | C16H22O5 | |
| IUPAC Name* |
2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid
|
|
| SMILES |
CCCCCCCC(=O)C1=C(C=C(C=C1O)O)CC(=O)O
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|
| InChI |
InChI=1S/C16H22O5/c1-2-3-4-5-6-7-13(18)16-11(9-15(20)21)8-12(17)10-14(16)19/h8,10,17,19H,2-7,9H2,1H3,(H,20,21)
|
|
| InChIKey |
NBOKSRGCFZKGBA-UHFFFAOYSA-N
|
|
| Synonyms |
Cytosporone A; 2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid; 321661-61-4; 3,5-dihydroxy-2-octanoylphenylacetic acid
|
|
| CAS | NA | |
| PubChem CID | 10589878 | |
| 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: | 294.34 | ALogp: | 3.9 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.472 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.996 | MDCK Permeability: | 0.00002000 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.05 | 20% Bioavailability (F20%): | 0.997 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.017 | Plasma Protein Binding (PPB): | 95.24% |
| Volume Distribution (VD): | 0.315 | Fu: | 5.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.497 | CYP1A2-substrate: | 0.232 |
| CYP2C19-inhibitor: | 0.132 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.576 | CYP2C9-substrate: | 0.962 |
| CYP2D6-inhibitor: | 0.323 | CYP2D6-substrate: | 0.204 |
| CYP3A4-inhibitor: | 0.099 | CYP3A4-substrate: | 0.063 |
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ADMET: Excretion
| Clearance (CL): | 7.843 | Half-life (T1/2): | 0.918 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.116 |
| Drug-inuced Liver Injury (DILI): | 0.948 | AMES Toxicity: | 0.627 |
| Rat Oral Acute Toxicity: | 0.097 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.873 | Carcinogencity: | 0.096 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.704 |
| Respiratory Toxicity: | 0.334 |
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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 | ||
| ENC002055 |  |
0.765 | D0E4WR |  |
0.373 | ||
| ENC003027 |  |
0.685 | D0I4DQ |  |
0.313 | ||
| ENC002935 |  |
0.672 | D09SRR |  |
0.307 | ||
| ENC003189 |  |
0.649 | D0XN8C |  |
0.303 | ||
| ENC002685 |  |
0.630 | D03ZJE |  |
0.303 | ||
| ENC004914 |  |
0.605 | D0AY9Q |  |
0.303 | ||
| ENC002370 |  |
0.574 | D0Z5BC |  |
0.292 | ||
| ENC003972 |  |
0.558 | D0O1PH |  |
0.281 | ||
| ENC004665 |  |
0.541 | D0O1TC |  |
0.277 | ||
| ENC004818 |  |
0.532 | D0E7PQ |  |
0.276 | ||