NPs Basic Information
|
Name |
pestalothenin B
|
| Molecular Formula | C19H28O6 | |
| IUPAC Name* |
(6-formyl-5,7-dimethoxy-3,10,10-trimethyl-11-oxocycloundeca-3,6-dien-1-yl)acetate
|
|
| SMILES |
COC1C=C(C)CC(OC(C)=O)C(=O)C(C)(C)CC=C(C=O)C1OC
|
|
| InChI |
InChI=1S/C19H28O6/c1-12-9-15(23-5)17(24-6)14(11-20)7-8-19(3,4)18(22)16(10-12)25-13(2)21/h7,9,11,15-17H,8,10H2,1-6H3/b12-9+,14-7-/t15-,16+,17-/m1/s1
|
|
| InChIKey |
ZOCOLUDUTKNKAC-YSYNIDEXSA-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: | 352.43 | ALogp: | 2.4 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 25 | QED Weighted: | 0.439 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.536 | MDCK Permeability: | 0.00002040 |
| Pgp-inhibitor: | 0.214 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.901 | 20% Bioavailability (F20%): | 0.031 |
| 30% Bioavailability (F30%): | 0.808 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.797 | Plasma Protein Binding (PPB): | 65.14% |
| Volume Distribution (VD): | 1.473 | Fu: | 47.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.109 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.741 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.079 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.181 |
| CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.391 |
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ADMET: Excretion
| Clearance (CL): | 4.852 | Half-life (T1/2): | 0.356 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.936 |
| Drug-inuced Liver Injury (DILI): | 0.666 | AMES Toxicity: | 0.461 |
| Rat Oral Acute Toxicity: | 0.555 | Maximum Recommended Daily Dose: | 0.265 |
| Skin Sensitization: | 0.333 | Carcinogencity: | 0.856 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.039 |
| Respiratory Toxicity: | 0.921 |
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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 | ||
| ENC005031 |  |
0.531 | D0E9KA |  |
0.254 | ||
| ENC003759 |  |
0.400 | D07DIM |  |
0.248 | ||
| ENC005035 |  |
0.388 | D0V2JK |  |
0.239 | ||
| ENC005786 |  |
0.388 | D02DKD |  |
0.237 | ||
| ENC005789 |  |
0.378 | D04GJN |  |
0.229 | ||
| ENC005783 |  |
0.368 | D06TQZ |  |
0.225 | ||
| ENC005784 |  |
0.306 | D0T6WT |  |
0.224 | ||
| ENC005782 |  |
0.302 | D02CNR |  |
0.222 | ||
| ENC004899 |  |
0.301 | D0J5TS |  |
0.213 | ||
| ENC005378 |  |
0.300 | D09WYX |  |
0.213 | ||