NPs Basic Information
|
Name |
Koninginol A
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
5-(hydroxymethyl)-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylicacid
|
|
| SMILES |
CC1=CCC2C(C)(C(=O)O)CCCC2(C)C1CO
|
|
| InChI |
InChI=1S/C15H24O3/c1-10-5-6-12-14(2,11(10)9-16)7-4-8-15(12,3)13(17)18/h5,11-12,16H,4,6-9H2,1-3H3,(H,17,18)/t11-,12+,14+,15-/m1/s1
|
|
| InChIKey |
AFFCWTKYRFHNBQ-PAPYEOQZSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 2.8 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.738 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.175 | MDCK Permeability: | 0.00002470 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.885 | Plasma Protein Binding (PPB): | 86.09% |
| Volume Distribution (VD): | 0.615 | Fu: | 18.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.493 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.804 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.237 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.216 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.125 |
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ADMET: Excretion
| Clearance (CL): | 1.882 | Half-life (T1/2): | 0.472 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.167 |
| Drug-inuced Liver Injury (DILI): | 0.014 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.077 | Maximum Recommended Daily Dose: | 0.052 |
| Skin Sensitization: | 0.128 | Carcinogencity: | 0.128 |
| Eye Corrosion: | 0.019 | Eye Irritation: | 0.293 |
| Respiratory Toxicity: | 0.442 |
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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 | ||
| ENC003143 |  |
0.507 | D01CKY |  |
0.345 | ||
| ENC005547 |  |
0.493 | D0B4RU |  |
0.273 | ||
| ENC002902 |  |
0.493 | D0S0NK |  |
0.268 | ||
| ENC003162 |  |
0.458 | D04VIS |  |
0.247 | ||
| ENC002603 |  |
0.458 | D0KR5B |  |
0.240 | ||
| ENC001844 |  |
0.455 | D0IX6I |  |
0.240 | ||
| ENC000956 |  |
0.444 | D00HWO |  |
0.236 | ||
| ENC005585 |  |
0.434 | D0R7JT |  |
0.235 | ||
| ENC005748 |  |
0.413 | D0CZ1Q |  |
0.235 | ||
| ENC005747 |  |
0.405 | D08PIQ |  |
0.235 | ||