NPs Basic Information
|
Name |
Microsphaeropsisin
|
| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
(3R,3aR,4aR,5S,9aS)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one
|
|
| SMILES |
C[C@@H]1CO[C@@]2([C@]1(C[C@@]3([C@@H](C(=O)C=CC3=C2)C)C)O)OC
|
|
| InChI |
InChI=1S/C16H22O4/c1-10-8-20-16(19-4)7-12-5-6-13(17)11(2)14(12,3)9-15(10,16)18/h5-7,10-11,18H,8-9H2,1-4H3/t10-,11-,14-,15-,16+/m1/s1
|
|
| InChIKey |
SFCGEIHSBRXLDW-YWCGQCRUSA-N
|
|
| Synonyms |
microsphaeropsisin; CHEMBL452481
|
|
| CAS | NA | |
| PubChem CID | 9993704 | |
| ChEMBL ID | CHEMBL452481 |
*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: | 278.34 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.8 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.777 | MDCK Permeability: | 0.00002610 |
| Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.949 |
| 30% Bioavailability (F30%): | 0.519 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.72 | Plasma Protein Binding (PPB): | 83.98% |
| Volume Distribution (VD): | 2.343 | Fu: | 9.05% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.981 |
| CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.84 |
| CYP2C9-inhibitor: | 0.05 | CYP2C9-substrate: | 0.023 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.216 |
| CYP3A4-inhibitor: | 0.207 | CYP3A4-substrate: | 0.827 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.609 | Half-life (T1/2): | 0.658 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.37 | Human Hepatotoxicity (H-HT): | 0.347 |
| Drug-inuced Liver Injury (DILI): | 0.21 | AMES Toxicity: | 0.889 |
| Rat Oral Acute Toxicity: | 0.966 | Maximum Recommended Daily Dose: | 0.912 |
| Skin Sensitization: | 0.949 | Carcinogencity: | 0.655 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.066 |
| Respiratory Toxicity: | 0.962 |
——————————————————————————————————————————
*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 | ||
| ENC003869 |  |
0.721 | D0P0HT |  |
0.223 | ||
| ENC003868 |  |
0.721 | D0I5DS |  |
0.221 | ||
| ENC002288 |  |
0.500 | D0D2TN |  |
0.221 | ||
| ENC003243 |  |
0.351 | D03IKT |  |
0.217 | ||
| ENC003242 |  |
0.316 | D0IT2G |  |
0.217 | ||
| ENC004208 |  |
0.295 | D03HYX |  |
0.217 | ||
| ENC005055 |  |
0.280 | D0CW1P |  |
0.217 | ||
| ENC005056 |  |
0.265 | D07DVK |  |
0.217 | ||
| ENC005057 |  |
0.265 | D0F1EX |  |
0.217 | ||
| ENC002356 |  |
0.259 | D0FL5V |  |
0.217 | ||