NPs Basic Information
|
Name |
Biatriosporin M
|
| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
(3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one
|
|
| SMILES |
C[C@@H]1C[C@@H]2[C@@H](C=CC(=C2C(=O)O1)O)O
|
|
| InChI |
InChI=1S/C10H12O4/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5-7,11-12H,4H2,1H3/t5-,6-,7-/m1/s1
|
|
| InChIKey |
LILRKZYCRFCTHF-FSDSQADBSA-N
|
|
| Synonyms |
Biatriosporin M; CHEMBL3924958; J3.552.732J
|
|
| CAS | NA | |
| PubChem CID | 132523654 | |
| ChEMBL ID | CHEMBL3924958 |
*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: | 196.2 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.569 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.836 | MDCK Permeability: | 0.00000991 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.2 |
| 30% Bioavailability (F30%): | 0.958 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.114 | Plasma Protein Binding (PPB): | 50.92% |
| Volume Distribution (VD): | 1.717 | Fu: | 38.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.087 | CYP1A2-substrate: | 0.684 |
| CYP2C19-inhibitor: | 0.044 | CYP2C19-substrate: | 0.732 |
| CYP2C9-inhibitor: | 0.024 | CYP2C9-substrate: | 0.842 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.412 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.17 |
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ADMET: Excretion
| Clearance (CL): | 8.499 | Half-life (T1/2): | 0.884 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.15 |
| Drug-inuced Liver Injury (DILI): | 0.16 | AMES Toxicity: | 0.675 |
| Rat Oral Acute Toxicity: | 0.647 | Maximum Recommended Daily Dose: | 0.509 |
| Skin Sensitization: | 0.783 | Carcinogencity: | 0.648 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.824 |
| Respiratory Toxicity: | 0.762 |
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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 | ||
| ENC005043 |  |
0.520 | D0CL9S |  |
0.235 | ||
| ENC004882 |  |
0.500 | D0K7LU |  |
0.225 | ||
| ENC002454 |  |
0.407 | D0WE3O |  |
0.225 | ||
| ENC001433 |  |
0.382 | D03KXY |  |
0.221 | ||
| ENC004916 |  |
0.368 | D0R2KF |  |
0.219 | ||
| ENC002508 |  |
0.362 | D09PZO |  |
0.217 | ||
| ENC004795 |  |
0.345 | D0TS1Z |  |
0.217 | ||
| ENC003459 |  |
0.345 | D07AHW |  |
0.211 | ||
| ENC002098 |  |
0.344 | D0X5XU |  |
0.206 | ||
| ENC002200 |  |
0.344 | D0A2AJ |  |
0.205 | ||