NPs Basic Information
|
Name |
Diaporol A
|
| Molecular Formula | C15H20O5 | |
| IUPAC Name* |
(5aS,9aR)-5a-(2-hydroxypropan-2-yl)-9a-methyl-4,5,8,9-tetrahydro-1H-furo[3,4-f]chromene-3,7-dione
|
|
| SMILES |
C[C@]12CCC(=O)O[C@]1(CCC3=C2COC3=O)C(C)(C)O
|
|
| InChI |
InChI=1S/C15H20O5/c1-13(2,18)15-7-4-9-10(8-19-12(9)17)14(15,3)6-5-11(16)20-15/h18H,4-8H2,1-3H3/t14-,15-/m1/s1
|
|
| InChIKey |
XVLAPOPJFILILC-HUUCEWRRSA-N
|
|
| Synonyms |
Diaporol A; CHEMBL2152457
|
|
| CAS | NA | |
| PubChem CID | 71454806 | |
| ChEMBL ID | CHEMBL2152457 |
*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: | 280.32 | ALogp: | 0.5 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.744 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.133 | MDCK Permeability: | 0.00001830 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.058 | 20% Bioavailability (F20%): | 0.345 |
| 30% Bioavailability (F30%): | 0.603 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.435 | Plasma Protein Binding (PPB): | 89.82% |
| Volume Distribution (VD): | 0.945 | Fu: | 19.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.319 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.175 |
| CYP2C9-inhibitor: | 0.116 | CYP2C9-substrate: | 0.443 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.218 |
| CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.191 |
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ADMET: Excretion
| Clearance (CL): | 5.557 | Half-life (T1/2): | 0.89 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.252 |
| Drug-inuced Liver Injury (DILI): | 0.143 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.33 | Maximum Recommended Daily Dose: | 0.521 |
| Skin Sensitization: | 0.096 | Carcinogencity: | 0.903 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.099 |
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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 | ||
| ENC002407 |  |
0.392 | D0Q4SD |  |
0.278 | ||
| ENC002195 |  |
0.320 | D0C7JF |  |
0.261 | ||
| ENC005088 |  |
0.306 | D0EP0C |  |
0.250 | ||
| ENC004511 |  |
0.301 | D0Z4ZT |  |
0.248 | ||
| ENC002749 |  |
0.297 | D04ATM |  |
0.242 | ||
| ENC002720 |  |
0.295 | D0G8BV |  |
0.242 | ||
| ENC004577 |  |
0.295 | D0F2AK |  |
0.235 | ||
| ENC004575 |  |
0.295 | D0G6AB |  |
0.234 | ||
| ENC004576 |  |
0.295 | D07QKN |  |
0.229 | ||
| ENC004578 |  |
0.295 | D0L2LS |  |
0.227 | ||