NPs Basic Information
|
Name |
Diaporol D
|
| Molecular Formula | C15H26O3 | |
| IUPAC Name* |
(4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one
|
|
| SMILES |
C[C@]1(CC[C@@H]2[C@@]([C@H]1CO)(CC(=O)CC2(C)C)C)O
|
|
| InChI |
InChI=1S/C15H26O3/c1-13(2)7-10(17)8-14(3)11(13)5-6-15(4,18)12(14)9-16/h11-12,16,18H,5-9H2,1-4H3/t11-,12+,14-,15+/m0/s1
|
|
| InChIKey |
WNWZLODAMGFTNM-MYZSUADSSA-N
|
|
| Synonyms |
Diaporol D; CHEMBL2152460
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|
| CAS | NA | |
| PubChem CID | 15098673 | |
| ChEMBL ID | CHEMBL2152460 |
*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: | 254.36 | ALogp: | 2.0 |
| 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: | 0.756 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.595 | MDCK Permeability: | 0.00001500 |
| Pgp-inhibitor: | 0.937 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.198 |
| 30% Bioavailability (F30%): | 0.097 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.957 | Plasma Protein Binding (PPB): | 30.11% |
| Volume Distribution (VD): | 0.891 | Fu: | 72.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.231 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.671 |
| CYP2C9-inhibitor: | 0.032 | CYP2C9-substrate: | 0.202 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.214 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.192 |
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ADMET: Excretion
| Clearance (CL): | 7.004 | Half-life (T1/2): | 0.776 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.355 |
| Drug-inuced Liver Injury (DILI): | 0.077 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.25 | Maximum Recommended Daily Dose: | 0.107 |
| Skin Sensitization: | 0.33 | Carcinogencity: | 0.897 |
| Eye Corrosion: | 0.504 | Eye Irritation: | 0.413 |
| Respiratory Toxicity: | 0.973 |
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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 | ||
| ENC002918 |  |
0.508 | D0H1QY |  |
0.288 | ||
| ENC002923 |  |
0.469 | D0Q6NZ |  |
0.284 | ||
| ENC002917 |  |
0.455 | D0U3GL |  |
0.271 | ||
| ENC000946 |  |
0.438 | D0L2LS |  |
0.258 | ||
| ENC003102 |  |
0.431 | D0Z1XD |  |
0.256 | ||
| ENC001452 |  |
0.391 | D0IL7L |  |
0.255 | ||
| ENC000956 |  |
0.385 | D0IX6I |  |
0.255 | ||
| ENC004409 |  |
0.359 | D04VIS |  |
0.250 | ||
| ENC001814 |  |
0.357 | D08PIQ |  |
0.250 | ||
| ENC002608 |  |
0.346 | D0I5DS |  |
0.250 | ||