NPs Basic Information
|
Name |
Ent-cladospolide F
|
| Molecular Formula | C12H22O4 | |
| IUPAC Name* |
(4R,5S)-4-hydroxy-5-[(7R)-7-hydroxyoctyl]oxolan-2-one
|
|
| SMILES |
C[C@H](CCCCCC[C@H]1[C@@H](CC(=O)O1)O)O
|
|
| InChI |
InChI=1S/C12H22O4/c1-9(13)6-4-2-3-5-7-11-10(14)8-12(15)16-11/h9-11,13-14H,2-8H2,1H3/t9-,10-,11+/m1/s1
|
|
| InChIKey |
PZPWIVLDUYGWEU-MXWKQRLJSA-N
|
|
| Synonyms |
Ent-cladospolide F
|
|
| CAS | NA | |
| PubChem CID | 146682965 | |
| 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: | 230.3 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.517 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.64 | MDCK Permeability: | 0.00010353 |
| Pgp-inhibitor: | 0.035 | Pgp-substrate: | 0.782 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.671 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.398 | Plasma Protein Binding (PPB): | 56.64% |
| Volume Distribution (VD): | 1.043 | Fu: | 33.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.107 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.302 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.818 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.119 |
| CYP3A4-inhibitor: | 0.05 | CYP3A4-substrate: | 0.237 |
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ADMET: Excretion
| Clearance (CL): | 7.137 | Half-life (T1/2): | 0.818 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.277 |
| Drug-inuced Liver Injury (DILI): | 0.309 | AMES Toxicity: | 0.051 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.256 |
| Skin Sensitization: | 0.668 | Carcinogencity: | 0.608 |
| Eye Corrosion: | 0.024 | Eye Irritation: | 0.675 |
| Respiratory Toxicity: | 0.1 |
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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 | ||
| ENC004083 |  |
0.684 | D0I4DQ |  |
0.361 | ||
| ENC000420 |  |
0.449 | D0N3NO |  |
0.297 | ||
| ENC004452 |  |
0.444 | D0V0IX |  |
0.295 | ||
| ENC003648 |  |
0.432 | D0XN8C |  |
0.288 | ||
| ENC005793 |  |
0.423 | D06FEA |  |
0.284 | ||
| ENC002163 |  |
0.419 | D09ANG |  |
0.283 | ||
| ENC000944 |  |
0.417 | D00CTS |  |
0.269 | ||
| ENC005187 |  |
0.417 | D0ZI4H |  |
0.255 | ||
| ENC002066 |  |
0.403 | D01WUA |  |
0.242 | ||
| ENC003308 |  |
0.381 | D0T9TJ |  |
0.235 | ||