NPs Basic Information
|
Name |
Diaporol H
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
(4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
|
|
| SMILES |
CC1=C([C@]2(CCC[C@@]([C@@H]2CC1=O)(C)CO)C)CO
|
|
| InChI |
InChI=1S/C15H24O3/c1-10-11(8-16)15(3)6-4-5-14(2,9-17)13(15)7-12(10)18/h13,16-17H,4-9H2,1-3H3/t13-,14-,15+/m0/s1
|
|
| InChIKey |
PHZGKUZKHJILNS-SOUVJXGZSA-N
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|
| Synonyms |
Diaporol H; CHEMBL2152464
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|
| CAS | NA | |
| PubChem CID | 71460287 | |
| ChEMBL ID | CHEMBL2152464 |
*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: | 1.4 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.794 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.625 | MDCK Permeability: | 0.00002100 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.783 | Plasma Protein Binding (PPB): | 50.81% |
| Volume Distribution (VD): | 1.535 | Fu: | 53.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.477 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.802 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.057 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.127 |
| CYP3A4-inhibitor: | 0.492 | CYP3A4-substrate: | 0.357 |
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ADMET: Excretion
| Clearance (CL): | 8.853 | Half-life (T1/2): | 0.856 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.111 |
| Drug-inuced Liver Injury (DILI): | 0.142 | AMES Toxicity: | 0.039 |
| Rat Oral Acute Toxicity: | 0.074 | Maximum Recommended Daily Dose: | 0.058 |
| Skin Sensitization: | 0.694 | Carcinogencity: | 0.096 |
| Eye Corrosion: | 0.474 | Eye Irritation: | 0.534 |
| Respiratory Toxicity: | 0.193 |
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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 |  |
0.583 | D01CKY |  |
0.272 | ||
| ENC002919 |  |
0.532 | D0H1QY |  |
0.262 | ||
| ENC002921 |  |
0.476 | D04VIS |  |
0.261 | ||
| ENC002918 |  |
0.412 | D0S0NK |  |
0.246 | ||
| ENC002494 |  |
0.375 | D0G8BV |  |
0.244 | ||
| ENC004836 |  |
0.362 | D0IX6I |  |
0.240 | ||
| ENC005922 |  |
0.333 | D0Q6NZ |  |
0.239 | ||
| ENC003911 |  |
0.333 | D04GJN |  |
0.234 | ||
| ENC005033 |  |
0.329 | D0K0EK |  |
0.230 | ||
| ENC002491 |  |
0.322 | D0KR5B |  |
0.227 | ||