NPs Basic Information
|
Name |
Isocladosporin
|
| Molecular Formula | C16H20O5 | |
| IUPAC Name* |
(3R)-6,8-dihydroxy-3-[[(2S,6S)-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one
|
|
| SMILES |
C[C@H]1CCC[C@H](O1)C[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2
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|
| InChI |
InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12-,13+/m0/s1
|
|
| InChIKey |
WOMKDMUZNBFXKG-TVYUQYBPSA-N
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|
| Synonyms |
CHEMBL4215932; isocladosporin; BDBM50457624
|
|
| CAS | NA | |
| PubChem CID | 102579672 | |
| ChEMBL ID | CHEMBL4215932 |
*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: | 292.33 | ALogp: | 3.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.818 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.747 | MDCK Permeability: | 0.00005570 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.178 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.263 | Plasma Protein Binding (PPB): | 83.58% |
| Volume Distribution (VD): | 1.298 | Fu: | 11.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.751 | CYP1A2-substrate: | 0.219 |
| CYP2C19-inhibitor: | 0.22 | CYP2C19-substrate: | 0.126 |
| CYP2C9-inhibitor: | 0.246 | CYP2C9-substrate: | 0.916 |
| CYP2D6-inhibitor: | 0.525 | CYP2D6-substrate: | 0.414 |
| CYP3A4-inhibitor: | 0.517 | CYP3A4-substrate: | 0.14 |
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ADMET: Excretion
| Clearance (CL): | 13.862 | Half-life (T1/2): | 0.699 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.803 |
| Drug-inuced Liver Injury (DILI): | 0.721 | AMES Toxicity: | 0.46 |
| Rat Oral Acute Toxicity: | 0.037 | Maximum Recommended Daily Dose: | 0.983 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.948 |
| Eye Corrosion: | 0.044 | Eye Irritation: | 0.796 |
| Respiratory Toxicity: | 0.8 |
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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 | ||
| ENC002947 |  |
1.000 | D07MGA |  |
0.290 | ||
| ENC002270 |  |
1.000 | D03YVO |  |
0.267 | ||
| ENC005476 |  |
0.779 | D04JHN |  |
0.266 | ||
| ENC002946 |  |
0.779 | D0PG8O |  |
0.262 | ||
| ENC002956 |  |
0.739 | D00ZFP |  |
0.261 | ||
| ENC003043 |  |
0.739 | D02NSF |  |
0.247 | ||
| ENC003297 |  |
0.714 | D01KQA |  |
0.243 | ||
| ENC005249 |  |
0.565 | D05VIL |  |
0.238 | ||
| ENC005248 |  |
0.565 | D08QMX |  |
0.234 | ||
| ENC000960 |  |
0.565 | D0X3FX |  |
0.233 | ||