NPs Basic Information
|
Name |
Orthosporin
|
| Molecular Formula | C12H12O5 | |
| IUPAC Name* |
6,8-dihydroxy-3-[(2S)-2-hydroxypropyl]isochromen-1-one
|
|
| SMILES |
C[C@@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O
|
|
| InChI |
InChI=1S/C12H12O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-6,13-15H,2H2,1H3/t6-/m0/s1
|
|
| InChIKey |
XXDAFMSOQNYLBY-LURJTMIESA-N
|
|
| Synonyms |
Orthosporin; 118063-79-9; 6,8-dihydroxy-3-[(2S)-2-hydroxypropyl]isochromen-1-one; C09958; AC1NQYN4; CHEBI:7795; DTXSID40415134; ZINC06487278; NP-008455; Q27107585
|
|
| CAS | 118063-79-9 | |
| PubChem CID | 5281568 | |
| 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: | 236.22 | ALogp: | 1.8 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.736 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.85 | MDCK Permeability: | 0.00000955 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.993 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.604 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.063 | Plasma Protein Binding (PPB): | 69.47% |
| Volume Distribution (VD): | 0.785 | Fu: | 30.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.943 | CYP1A2-substrate: | 0.459 |
| CYP2C19-inhibitor: | 0.111 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.35 | CYP2C9-substrate: | 0.933 |
| CYP2D6-inhibitor: | 0.186 | CYP2D6-substrate: | 0.509 |
| CYP3A4-inhibitor: | 0.144 | CYP3A4-substrate: | 0.127 |
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ADMET: Excretion
| Clearance (CL): | 12.227 | Half-life (T1/2): | 0.852 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.153 |
| Drug-inuced Liver Injury (DILI): | 0.577 | AMES Toxicity: | 0.064 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.773 |
| Skin Sensitization: | 0.887 | Carcinogencity: | 0.059 |
| Eye Corrosion: | 0.094 | Eye Irritation: | 0.862 |
| Respiratory Toxicity: | 0.234 |
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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 | ||
| ENC004556 |  |
1.000 | D04AIT |  |
0.351 | ||
| ENC005299 |  |
0.786 | D0K8KX |  |
0.342 | ||
| ENC004438 |  |
0.786 | D02UFG |  |
0.323 | ||
| ENC005394 |  |
0.786 | D07MGA |  |
0.305 | ||
| ENC005393 |  |
0.750 | D07EXH |  |
0.296 | ||
| ENC001951 |  |
0.740 | D0M8RC |  |
0.294 | ||
| ENC002509 |  |
0.732 | D04XEG |  |
0.289 | ||
| ENC005211 |  |
0.727 | D04PHC |  |
0.266 | ||
| ENC001632 |  |
0.727 | D0I8FI |  |
0.265 | ||
| ENC002320 |  |
0.724 | D02FCQ |  |
0.264 | ||