NPs Basic Information
|
Name |
Dihydroalterperylenol
|
| Molecular Formula | C20H16O6 | |
| IUPAC Name* |
1,4,9,12b-tetrahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione
|
|
| SMILES |
C1CC(=O)C2=C(C=CC3=C2C1C4(C(CC(=O)C5=C(C=CC3=C54)O)O)O)O
|
|
| InChI |
InChI=1S/C20H16O6/c21-11-4-1-8-9-2-5-13(23)18-14(24)7-15(25)20(26,19(9)18)10-3-6-12(22)17(11)16(8)10/h1-2,4-5,10,15,21,23,25-26H,3,6-7H2
|
|
| InChIKey |
IBJQWUOEZZLWJA-UHFFFAOYSA-N
|
|
| Synonyms |
Dihydroalterperylenol
|
|
| CAS | NA | |
| PubChem CID | 14213483 | |
| 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: | 352.3 | ALogp: | 1.4 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 115.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 26 | QED Weighted: | 0.579 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.45 | MDCK Permeability: | 0.00000798 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.02 |
| Human Intestinal Absorption (HIA): | 0.901 | 20% Bioavailability (F20%): | 0.983 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.129 | Plasma Protein Binding (PPB): | 92.59% |
| Volume Distribution (VD): | 1.031 | Fu: | 7.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.318 | CYP1A2-substrate: | 0.102 |
| CYP2C19-inhibitor: | 0.102 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.448 | CYP2C9-substrate: | 0.675 |
| CYP2D6-inhibitor: | 0.477 | CYP2D6-substrate: | 0.255 |
| CYP3A4-inhibitor: | 0.386 | CYP3A4-substrate: | 0.177 |
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ADMET: Excretion
| Clearance (CL): | 4.498 | Half-life (T1/2): | 0.068 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.138 |
| Drug-inuced Liver Injury (DILI): | 0.769 | AMES Toxicity: | 0.853 |
| Rat Oral Acute Toxicity: | 0.559 | Maximum Recommended Daily Dose: | 0.93 |
| Skin Sensitization: | 0.364 | Carcinogencity: | 0.456 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.132 |
| Respiratory Toxicity: | 0.508 |
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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 | ||
| ENC003252 |  |
0.738 | D0H6QU |  |
0.303 | ||
| ENC005311 |  |
0.738 | D01XDL |  |
0.298 | ||
| ENC003652 |  |
0.738 | D0R9WP |  |
0.289 | ||
| ENC000835 |  |
0.714 | D0R3JB |  |
0.286 | ||
| ENC005389 |  |
0.714 | D0R6RC |  |
0.285 | ||
| ENC000881 |  |
0.600 | D08LTU |  |
0.282 | ||
| ENC000841 |  |
0.576 | D07MGA |  |
0.279 | ||
| ENC002360 |  |
0.543 | D0H1AR |  |
0.279 | ||
| ENC003841 |  |
0.526 | D07JHH |  |
0.274 | ||
| ENC003960 |  |
0.495 | D02GAC |  |
0.271 | ||