NPs Basic Information
|
Name |
Diaporol F
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
(4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
|
|
| SMILES |
CC1=C([C@]2(C[C@H](CC([C@@H]2CC1=O)(C)C)O)C)CO
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|
| InChI |
InChI=1S/C15H24O3/c1-9-11(8-16)15(4)7-10(17)6-14(2,3)13(15)5-12(9)18/h10,13,16-17H,5-8H2,1-4H3/t10-,13-,15+/m0/s1
|
|
| InChIKey |
VIQTUXLCEPAHBZ-VZJVUDMVSA-N
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|
| Synonyms |
Diaporol F; CHEMBL2152462
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|
| CAS | NA | |
| PubChem CID | 71453065 | |
| ChEMBL ID | CHEMBL2152462 |
*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: | 252.35 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.754 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.568 | MDCK Permeability: | 0.00003460 |
| Pgp-inhibitor: | 0.336 | Pgp-substrate: | 0.908 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.65 | Plasma Protein Binding (PPB): | 46.28% |
| Volume Distribution (VD): | 1.315 | Fu: | 65.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.348 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.714 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.075 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.148 |
| CYP3A4-inhibitor: | 0.102 | CYP3A4-substrate: | 0.296 |
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ADMET: Excretion
| Clearance (CL): | 17.096 | Half-life (T1/2): | 0.627 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.078 |
| Drug-inuced Liver Injury (DILI): | 0.082 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.12 | Maximum Recommended Daily Dose: | 0.93 |
| Skin Sensitization: | 0.471 | Carcinogencity: | 0.797 |
| Eye Corrosion: | 0.911 | Eye Irritation: | 0.25 |
| Respiratory Toxicity: | 0.961 |
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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 | ||
| ENC002941 |  |
0.649 | D0H1QY |  |
0.267 | ||
| ENC002922 |  |
0.532 | D04VIS |  |
0.237 | ||
| ENC002921 |  |
0.438 | D0Y2YP |  |
0.236 | ||
| ENC002058 |  |
0.415 | D0K0EK |  |
0.233 | ||
| ENC004209 |  |
0.403 | D0F1EX |  |
0.232 | ||
| ENC005896 |  |
0.394 | D0L2LS |  |
0.231 | ||
| ENC005897 |  |
0.357 | D0KR5B |  |
0.229 | ||
| ENC005462 |  |
0.352 | D02JNM |  |
0.229 | ||
| ENC005921 |  |
0.325 | D0Q6NZ |  |
0.228 | ||
| ENC002322 |  |
0.324 | D0D2TN |  |
0.224 | ||