NPs Basic Information
|
Name |
cyclonerodiol lactone
|
| Molecular Formula | C12H20O3 | |
| IUPAC Name* |
5-(3-hydroxy-2,3-dimethylcyclopentyl)-5-methyloxolan-2-one
|
|
| SMILES |
CC1C(C2(C)CCC(=O)O2)CCC1(C)O
|
|
| InChI |
InChI=1S/C12H20O3/c1-8-9(4-6-11(8,2)14)12(3)7-5-10(13)15-12/h8-9,14H,4-7H2,1-3H3/t8-,9+,11+,12+/m0/s1
|
|
| InChIKey |
BYIFUIPTQQIJRY-LUTQBAROSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 212.29 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.679 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.554 | MDCK Permeability: | 0.00002590 |
| Pgp-inhibitor: | 0.25 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.127 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.978 | Plasma Protein Binding (PPB): | 62.24% |
| Volume Distribution (VD): | 0.695 | Fu: | 46.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.346 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.849 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.166 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.403 |
| CYP3A4-inhibitor: | 0.071 | CYP3A4-substrate: | 0.416 |
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ADMET: Excretion
| Clearance (CL): | 14.103 | Half-life (T1/2): | 0.759 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.345 |
| Drug-inuced Liver Injury (DILI): | 0.308 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.099 |
| Skin Sensitization: | 0.132 | Carcinogencity: | 0.132 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.063 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
| ENC002827 |  |
0.500 | D0C7JF |  |
0.360 | ||
| ENC002289 |  |
0.500 | D0U3GL |  |
0.329 | ||
| ENC004767 |  |
0.466 | D0Z1XD |  |
0.312 | ||
| ENC001452 |  |
0.369 | D0H1QY |  |
0.302 | ||
| ENC003480 |  |
0.364 | D0I2SD |  |
0.301 | ||
| ENC002222 |  |
0.361 | D0L2LS |  |
0.296 | ||
| ENC002256 |  |
0.361 | D0EP0C |  |
0.287 | ||
| ENC004664 |  |
0.359 | D0K0EK |  |
0.286 | ||
| ENC001814 |  |
0.353 | D0Z4ZT |  |
0.286 | ||
| ENC003657 |  |
0.351 | D06XMU |  |
0.286 | ||