NPs Basic Information
|
Name |
Diaporol E
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
(2R,4aS,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
|
|
| SMILES |
CC1=C([C@]2(CCCC([C@@H]2C[C@H]1O)(C)C)C)CO
|
|
| InChI |
InChI=1S/C15H26O2/c1-10-11(9-16)15(4)7-5-6-14(2,3)13(15)8-12(10)17/h12-13,16-17H,5-9H2,1-4H3/t12-,13+,15-/m1/s1
|
|
| InChIKey |
SVWKODBBWFMLHM-VNHYZAJKSA-N
|
|
| Synonyms |
Diaporol E; CHEMBL2152461
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|
| CAS | NA | |
| PubChem CID | 71454807 | |
| ChEMBL ID | CHEMBL2152461 |
*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: | 238.37 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.684 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.573 | MDCK Permeability: | 0.00001420 |
| Pgp-inhibitor: | 0.028 | Pgp-substrate: | 0.241 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.316 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.363 | Plasma Protein Binding (PPB): | 78.40% |
| Volume Distribution (VD): | 1.394 | Fu: | 18.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.303 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.875 |
| CYP2C9-inhibitor: | 0.042 | CYP2C9-substrate: | 0.272 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.132 |
| CYP3A4-inhibitor: | 0.048 | CYP3A4-substrate: | 0.343 |
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ADMET: Excretion
| Clearance (CL): | 8.29 | Half-life (T1/2): | 0.342 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.136 |
| Drug-inuced Liver Injury (DILI): | 0.083 | AMES Toxicity: | 0.193 |
| Rat Oral Acute Toxicity: | 0.808 | Maximum Recommended Daily Dose: | 0.938 |
| Skin Sensitization: | 0.635 | Carcinogencity: | 0.226 |
| Eye Corrosion: | 0.928 | Eye Irritation: | 0.974 |
| Respiratory Toxicity: | 0.964 |
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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 | ||
| ENC002922 |  |
0.476 | D01CKY |  |
0.267 | ||
| ENC002087 |  |
0.472 | D0V8HA |  |
0.242 | ||
| ENC002941 |  |
0.460 | D04VIS |  |
0.242 | ||
| ENC002919 |  |
0.438 | D0Y2YP |  |
0.240 | ||
| ENC004836 |  |
0.422 | D0L2LS |  |
0.236 | ||
| ENC000956 |  |
0.419 | D0KR5B |  |
0.234 | ||
| ENC005235 |  |
0.394 | D0H1QY |  |
0.233 | ||
| ENC000926 |  |
0.385 | D0Z1XD |  |
0.233 | ||
| ENC005585 |  |
0.381 | D08PIQ |  |
0.229 | ||
| ENC005458 |  |
0.375 | D04GJN |  |
0.228 | ||