NPs Basic Information
|
Name |
Cytosporin V
|
| Molecular Formula | C21H32O6 | |
| IUPAC Name* |
[(1aR,2R,4aR,7R,8aS)-3-hept-1-enyl-7-hydroxy-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromen-2-yl] acetate
|
|
| SMILES |
CCCCCC=CC1=C([C@@H]2[C@@]3(C[C@H](C(O2)(C)C)O)[C@@H]([C@@H]1OC(=O)C)O3)CO
|
|
| InChI |
InChI=1S/C21H32O6/c1-5-6-7-8-9-10-14-15(12-22)18-21(11-16(24)20(3,4)26-18)19(27-21)17(14)25-13(2)23/h9-10,16-19,22,24H,5-8,11-12H2,1-4H3/t16-,17-,18-,19-,21+/m1/s1
|
|
| InChIKey |
OESMKAMCOZYFDA-FKAKKMJLSA-N
|
|
| Synonyms |
Cytosporin V
|
|
| CAS | NA | |
| PubChem CID | 156581912 | |
| 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: | 380.5 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 88.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.401 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.944 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.973 | Pgp-substrate: | 0.98 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.963 |
| 30% Bioavailability (F30%): | 0.718 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.145 | Plasma Protein Binding (PPB): | 79.81% |
| Volume Distribution (VD): | 2.091 | Fu: | 23.62% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.09 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.665 |
| CYP2C9-inhibitor: | 0.074 | CYP2C9-substrate: | 0.061 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.127 |
| CYP3A4-inhibitor: | 0.28 | CYP3A4-substrate: | 0.316 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.083 | Half-life (T1/2): | 0.66 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.9 |
| Drug-inuced Liver Injury (DILI): | 0.448 | AMES Toxicity: | 0.594 |
| Rat Oral Acute Toxicity: | 0.878 | Maximum Recommended Daily Dose: | 0.939 |
| Skin Sensitization: | 0.906 | Carcinogencity: | 0.44 |
| Eye Corrosion: | 0.065 | Eye Irritation: | 0.392 |
| Respiratory Toxicity: | 0.969 |
——————————————————————————————————————————
*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 | ||
| ENC002511 |  |
0.750 | D03SXE |  |
0.248 | ||
| ENC004326 |  |
0.750 | D0H2YX |  |
0.246 | ||
| ENC003663 |  |
0.741 | D0N3NO |  |
0.244 | ||
| ENC004331 |  |
0.628 | D06FEA |  |
0.243 | ||
| ENC004327 |  |
0.596 | D0V0IX |  |
0.241 | ||
| ENC004325 |  |
0.584 | D09ANG |  |
0.233 | ||
| ENC004324 |  |
0.580 | D09SRR |  |
0.231 | ||
| ENC003598 |  |
0.578 | D0Y7IU |  |
0.231 | ||
| ENC004329 |  |
0.560 | D04QNO |  |
0.231 | ||
| ENC002977 |  |
0.560 | D00HCQ |  |
0.224 | ||