NPs Basic Information
|
Name |
Pestalotioprolide C
|
| Molecular Formula | C14H24O4 | |
| IUPAC Name* |
(3E,5S,8S,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradec-3-en-2-one
|
|
| SMILES |
C[C@H]1CCCCC[C@@H](CC[C@@H](/C=C/C(=O)O1)O)O
|
|
| InChI |
InChI=1S/C14H24O4/c1-11-5-3-2-4-6-12(15)7-8-13(16)9-10-14(17)18-11/h9-13,15-16H,2-8H2,1H3/b10-9+/t11-,12-,13-/m0/s1
|
|
| InChIKey |
KKYDBOLPIVXUQZ-SVXIUJPZSA-N
|
|
| Synonyms |
Pestalotioprolide C; CHEMBL3909858; J3.554.612J
|
|
| CAS | NA | |
| PubChem CID | 132525150 | |
| ChEMBL ID | CHEMBL3909858 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 256.34 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.654 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.582 | MDCK Permeability: | 0.00006130 |
| Pgp-inhibitor: | 0.985 | Pgp-substrate: | 0.85 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.024 |
| 30% Bioavailability (F30%): | 0.415 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.782 | Plasma Protein Binding (PPB): | 46.36% |
| Volume Distribution (VD): | 0.523 | Fu: | 52.98% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.115 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.075 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.806 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.193 |
| CYP3A4-inhibitor: | 0.067 | CYP3A4-substrate: | 0.134 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.702 | Half-life (T1/2): | 0.91 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.257 |
| Drug-inuced Liver Injury (DILI): | 0.112 | AMES Toxicity: | 0.592 |
| Rat Oral Acute Toxicity: | 0.005 | Maximum Recommended Daily Dose: | 0.931 |
| Skin Sensitization: | 0.822 | Carcinogencity: | 0.168 |
| Eye Corrosion: | 0.95 | Eye Irritation: | 0.764 |
| Respiratory Toxicity: | 0.069 |
——————————————————————————————————————————
*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 | ||
| ENC004377 |  |
1.000 | D07GRH |  |
0.296 | ||
| ENC002098 |  |
0.679 | D04URO |  |
0.286 | ||
| ENC002200 |  |
0.679 | D00YWP |  |
0.244 | ||
| ENC003465 |  |
0.493 | D0K0EK |  |
0.239 | ||
| ENC003467 |  |
0.493 | D06XMU |  |
0.239 | ||
| ENC003456 |  |
0.486 | D0M0AM |  |
0.237 | ||
| ENC002181 |  |
0.477 | D0P6VV |  |
0.232 | ||
| ENC002164 |  |
0.477 | D0L9ZR |  |
0.232 | ||
| ENC004602 |  |
0.472 | D08QMX |  |
0.230 | ||
| ENC004599 |  |
0.472 | D08VSI |  |
0.229 | ||