NPs Basic Information
|
Name |
(+)-Austrosene
|
| Molecular Formula | C15H22O4 | |
| IUPAC Name* |
4-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]benzoic acid
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|
| SMILES |
C[C@](CCCC(C)(C)O)(C1=CC=C(C=C1)C(=O)O)O
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|
| InChI |
InChI=1S/C15H22O4/c1-14(2,18)9-4-10-15(3,19)12-7-5-11(6-8-12)13(16)17/h5-8,18-19H,4,9-10H2,1-3H3,(H,16,17)/t15-/m0/s1
|
|
| InChIKey |
SUKCYURWDIHIHE-HNNXBMFYSA-N
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|
| Synonyms |
(+)-austrosene; CHEMBL4560377; J3.547.659H; 4-[(1S)-1,5-Dihydroxy-1,5-dimethylhexyl]benzoic acid
|
|
| CAS | NA | |
| PubChem CID | 132519906 | |
| ChEMBL ID | CHEMBL4560377 |
*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: | 266.33 | ALogp: | 1.8 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.738 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.84 | MDCK Permeability: | 0.00001690 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.198 | Plasma Protein Binding (PPB): | 56.64% |
| Volume Distribution (VD): | 0.342 | Fu: | 40.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.51 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.203 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.089 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.101 |
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ADMET: Excretion
| Clearance (CL): | 4.714 | Half-life (T1/2): | 0.761 |
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ADMET: Toxicity
| hERG Blockers: | 0.081 | Human Hepatotoxicity (H-HT): | 0.258 |
| Drug-inuced Liver Injury (DILI): | 0.812 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.054 | Carcinogencity: | 0.023 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.971 |
| Respiratory Toxicity: | 0.008 |
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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 | ||
| ENC005622 |  |
0.656 | D06YPU |  |
0.391 | ||
| ENC005623 |  |
0.656 | D0L7FM |  |
0.347 | ||
| ENC002565 |  |
0.645 | D05VIX |  |
0.307 | ||
| ENC002383 |  |
0.645 | D0B3QM |  |
0.299 | ||
| ENC005625 |  |
0.471 | D08HQK |  |
0.288 | ||
| ENC002564 |  |
0.449 | D0Q8ZX |  |
0.277 | ||
| ENC005626 |  |
0.444 | D0TZ1G |  |
0.276 | ||
| ENC003717 |  |
0.429 | D0U5SI |  |
0.276 | ||
| ENC002688 |  |
0.429 | D0J5DC |  |
0.274 | ||
| ENC004442 |  |
0.411 | D0M5JI |  |
0.272 | ||