NPs Basic Information
|
Name |
6'-Hydroxygriseofulvin
|
| Molecular Formula | C17H17ClO7 | |
| IUPAC Name* |
(2S)-7-chloro-5'-hydroxy-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
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|
| SMILES |
CC1(CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC)O
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|
| InChI |
InChI=1S/C17H17ClO7/c1-16(21)7-8(19)5-11(24-4)17(16)15(20)12-9(22-2)6-10(23-3)13(18)14(12)25-17/h5-6,21H,7H2,1-4H3/t16?,17-/m0/s1
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|
| InChIKey |
YDKPJFXWSXNUCX-DJNXLDHESA-N
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|
| Synonyms |
6'-hydroxygriseofulvin
|
|
| CAS | NA | |
| PubChem CID | 139584816 | |
| 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: | 368.8 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.876 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.672 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.21 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.566 | Plasma Protein Binding (PPB): | 79.27% |
| Volume Distribution (VD): | 1.066 | Fu: | 12.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.28 | CYP1A2-substrate: | 0.974 |
| CYP2C19-inhibitor: | 0.123 | CYP2C19-substrate: | 0.876 |
| CYP2C9-inhibitor: | 0.138 | CYP2C9-substrate: | 0.112 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.215 |
| CYP3A4-inhibitor: | 0.331 | CYP3A4-substrate: | 0.866 |
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ADMET: Excretion
| Clearance (CL): | 6.955 | Half-life (T1/2): | 0.251 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.905 |
| Drug-inuced Liver Injury (DILI): | 0.935 | AMES Toxicity: | 0.142 |
| Rat Oral Acute Toxicity: | 0.698 | Maximum Recommended Daily Dose: | 0.385 |
| Skin Sensitization: | 0.314 | Carcinogencity: | 0.915 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.929 |
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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 | ||
| ENC001073 |  |
0.671 | D0C1SF |  |
0.671 | ||
| ENC001494 |  |
0.610 | D06GCK |  |
0.295 | ||
| ENC002478 |  |
0.461 | D02LZB |  |
0.291 | ||
| ENC002579 |  |
0.461 | D09DHY |  |
0.289 | ||
| ENC002019 |  |
0.457 | D0D4HN |  |
0.267 | ||
| ENC003227 |  |
0.429 | D04TDQ |  |
0.267 | ||
| ENC003538 |  |
0.427 | D0AO5H |  |
0.263 | ||
| ENC006067 |  |
0.419 | D01FFA |  |
0.259 | ||
| ENC004498 |  |
0.418 | D0V8HJ |  |
0.255 | ||
| ENC004499 |  |
0.402 | D0NJ3V |  |
0.255 | ||