NPs Basic Information
|
Name |
6-O-desmethyldechlorogriseofulvin
|
| Molecular Formula | C16H16O6 | |
| IUPAC Name* |
(2S,5'R)-6-hydroxy-3',4-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
|
|
| SMILES |
C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C=C(C=C3OC)O)OC
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|
| InChI |
InChI=1S/C16H16O6/c1-8-4-9(17)7-13(21-3)16(8)15(19)14-11(20-2)5-10(18)6-12(14)22-16/h5-8,18H,4H2,1-3H3/t8-,16+/m1/s1
|
|
| InChIKey |
XDFGVAVOCNAUJB-BCTVWOGZSA-N
|
|
| Synonyms |
CHEMBL4064252; 6-O-desmethyldechlorogriseofulvin
|
|
| CAS | NA | |
| PubChem CID | 137636924 | |
| ChEMBL ID | CHEMBL4064252 |
*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: | 304.29 | ALogp: | 1.2 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.904 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.749 | MDCK Permeability: | 0.00002360 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.727 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.264 | Plasma Protein Binding (PPB): | 79.52% |
| Volume Distribution (VD): | 1.063 | Fu: | 21.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.249 | CYP1A2-substrate: | 0.852 |
| CYP2C19-inhibitor: | 0.083 | CYP2C19-substrate: | 0.818 |
| CYP2C9-inhibitor: | 0.176 | CYP2C9-substrate: | 0.098 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.188 |
| CYP3A4-inhibitor: | 0.111 | CYP3A4-substrate: | 0.711 |
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ADMET: Excretion
| Clearance (CL): | 13.627 | Half-life (T1/2): | 0.564 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.871 |
| Drug-inuced Liver Injury (DILI): | 0.894 | AMES Toxicity: | 0.062 |
| Rat Oral Acute Toxicity: | 0.788 | Maximum Recommended Daily Dose: | 0.752 |
| Skin Sensitization: | 0.759 | Carcinogencity: | 0.823 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.036 |
| Respiratory Toxicity: | 0.835 |
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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 | ||
| ENC002478 |  |
0.783 | D0C1SF |  |
0.623 | ||
| ENC002579 |  |
0.783 | D07MGA |  |
0.344 | ||
| ENC001073 |  |
0.623 | D06GCK |  |
0.277 | ||
| ENC002019 |  |
0.512 | D0L1JW |  |
0.273 | ||
| ENC003227 |  |
0.464 | D0F7CS |  |
0.268 | ||
| ENC005981 |  |
0.438 | D02LZB |  |
0.262 | ||
| ENC003637 |  |
0.427 | D09DHY |  |
0.261 | ||
| ENC002387 |  |
0.423 | D0D4HN |  |
0.261 | ||
| ENC002852 |  |
0.410 | D0G4KG |  |
0.256 | ||
| ENC002743 |  |
0.407 | D09PJX |  |
0.253 | ||