NPs Basic Information
|
Name |
Microsphaeropsisin B
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
(3S,3aR,4aR,5S,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one
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|
| SMILES |
C[C@H]1CO[C@@]2([C@]1(C[C@@]3([C@@H](C(=O)C=CC3=C2)C)C)O)O
|
|
| InChI |
InChI=1S/C15H20O4/c1-9-7-19-15(18)6-11-4-5-12(16)10(2)13(11,3)8-14(9,15)17/h4-6,9-10,17-18H,7-8H2,1-3H3/t9-,10+,13+,14+,15-/m0/s1
|
|
| InChIKey |
MYRFLPCACLVXHC-HLXQIYJLSA-N
|
|
| Synonyms |
Microsphaeropsisin B
|
|
| CAS | NA | |
| PubChem CID | 139590423 | |
| 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: | 264.32 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.698 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.709 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0.987 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.672 |
| 30% Bioavailability (F30%): | 0.319 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.974 | Plasma Protein Binding (PPB): | 78.30% |
| Volume Distribution (VD): | 2.157 | Fu: | 19.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.961 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.786 |
| CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.033 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.112 |
| CYP3A4-inhibitor: | 0.263 | CYP3A4-substrate: | 0.572 |
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ADMET: Excretion
| Clearance (CL): | 4.437 | Half-life (T1/2): | 0.54 |
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ADMET: Toxicity
| hERG Blockers: | 0.12 | Human Hepatotoxicity (H-HT): | 0.399 |
| Drug-inuced Liver Injury (DILI): | 0.094 | AMES Toxicity: | 0.574 |
| Rat Oral Acute Toxicity: | 0.953 | Maximum Recommended Daily Dose: | 0.906 |
| Skin Sensitization: | 0.948 | Carcinogencity: | 0.821 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.12 |
| Respiratory Toxicity: | 0.964 |
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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 | ||
| ENC003866 |  |
1.000 | D0G6AB |  |
0.242 | ||
| ENC003867 |  |
1.000 | D0I5DS |  |
0.240 | ||
| ENC000859 |  |
0.870 | D03HYX |  |
0.235 | ||
| ENC002896 |  |
0.810 | D07DVK |  |
0.235 | ||
| ENC002069 |  |
0.673 | D03IKT |  |
0.235 | ||
| ENC002068 |  |
0.657 | D0FL5V |  |
0.235 | ||
| ENC004457 |  |
0.612 | D0F1EX |  |
0.235 | ||
| ENC005008 |  |
0.582 | D0IT2G |  |
0.235 | ||
| ENC003796 |  |
0.575 | D0CW1P |  |
0.235 | ||
| ENC002460 |  |
0.487 | D0P0HT |  |
0.230 | ||