NPs Basic Information
|
Name |
Oxo-agarospirol
|
| Molecular Formula | C15H24O2 | |
| IUPAC Name* |
(5S,6S)-3-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-9-ene-10-carbaldehyde
|
|
| SMILES |
C[C@H]1CCC=C([C@]12CCC(C2)C(C)(C)O)C=O
|
|
| InChI |
InChI=1S/C15H24O2/c1-11-5-4-6-13(10-16)15(11)8-7-12(9-15)14(2,3)17/h6,10-12,17H,4-5,7-9H2,1-3H3/t11-,12?,15-/m0/s1
|
|
| InChIKey |
OKBGEROEGQDLFK-BQELKBSMSA-N
|
|
| Synonyms |
Oxo-agarospirol
|
|
| CAS | NA | |
| PubChem CID | 91753521 | |
| ChEMBL ID | NA |
*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: | 236.35 | ALogp: | 2.9 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.739 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.452 | MDCK Permeability: | 0.00002380 |
| Pgp-inhibitor: | 0.047 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.078 |
| 30% Bioavailability (F30%): | 0.104 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.418 | Plasma Protein Binding (PPB): | 80.03% |
| Volume Distribution (VD): | 0.886 | Fu: | 14.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.341 |
| CYP2C19-inhibitor: | 0.072 | CYP2C19-substrate: | 0.858 |
| CYP2C9-inhibitor: | 0.065 | CYP2C9-substrate: | 0.632 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.334 |
| CYP3A4-inhibitor: | 0.133 | CYP3A4-substrate: | 0.246 |
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ADMET: Excretion
| Clearance (CL): | 5.214 | Half-life (T1/2): | 0.29 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.545 |
| Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.106 |
| Rat Oral Acute Toxicity: | 0.058 | Maximum Recommended Daily Dose: | 0.847 |
| Skin Sensitization: | 0.931 | Carcinogencity: | 0.734 |
| Eye Corrosion: | 0.947 | Eye Irritation: | 0.909 |
| Respiratory Toxicity: | 0.979 |
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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 | ||
| ENC002420 |  |
0.712 | D07QKN |  |
0.368 | ||
| ENC000511 |  |
0.339 | D04SFH |  |
0.213 | ||
| ENC001832 |  |
0.338 | D0B4RU |  |
0.209 | ||
| ENC001924 |  |
0.338 | D0K0EK |  |
0.207 | ||
| ENC004618 |  |
0.338 | D0L2LS |  |
0.207 | ||
| ENC002195 |  |
0.338 | D0SC8F |  |
0.205 | ||
| ENC001078 |  |
0.333 | D0Z1XD |  |
0.202 | ||
| ENC000860 |  |
0.333 | D0I2SD |  |
0.200 | ||
| ENC001830 |  |
0.328 | D02VPX |  |
0.200 | ||
| ENC001013 |  |
0.328 | D08IWD |  |
0.200 | ||