NPs Basic Information
|
Name |
Pestaloporinate A
|
| Molecular Formula | C20H30O7 | |
| IUPAC Name* |
[9-(acetyloxymethyl)-8,9-dihydroxy-4-methoxy-6,10-dimethyl-10-bicyclo[7.2.0]undeca-2,5-dienyl]methylacetate
|
|
| SMILES |
COC1C=C(C)CC(O)C2(O)C(CC2(C)COC(C)=O)C(COC(C)=O)=C1
|
|
| InChI |
InChI=1S/C20H30O7/c1-12-6-16(25-5)8-15(10-26-13(2)21)17-9-19(4,11-27-14(3)22)20(17,24)18(23)7-12/h6,8,16-18,23-24H,7,9-11H2,1-5H3/b12-6-,15-8-/t16-,17-,18+,19-,20-/m1/s1
|
|
| InChIKey |
BMYQXRLQOIINGB-CNEMKFPBSA-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: | 382.45 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.554 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.534 | MDCK Permeability: | 0.00005410 |
| Pgp-inhibitor: | 0.072 | Pgp-substrate: | 0.151 |
| Human Intestinal Absorption (HIA): | 0.942 | 20% Bioavailability (F20%): | 0.728 |
| 30% Bioavailability (F30%): | 0.776 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.866 | Plasma Protein Binding (PPB): | 27.43% |
| Volume Distribution (VD): | 0.735 | Fu: | 63.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.082 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.634 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.056 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.101 |
| CYP3A4-inhibitor: | 0.089 | CYP3A4-substrate: | 0.304 |
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ADMET: Excretion
| Clearance (CL): | 2.261 | Half-life (T1/2): | 0.191 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.148 |
| Drug-inuced Liver Injury (DILI): | 0.95 | AMES Toxicity: | 0.337 |
| Rat Oral Acute Toxicity: | 0.289 | Maximum Recommended Daily Dose: | 0.337 |
| Skin Sensitization: | 0.03 | Carcinogencity: | 0.868 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.922 |
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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 | ||
| ENC005783 |  |
0.402 | D0G7KJ |  |
0.279 | ||
| ENC003754 |  |
0.354 | D08BDT |  |
0.269 | ||
| ENC003086 |  |
0.346 | D0E9KA |  |
0.262 | ||
| ENC003278 |  |
0.336 | D01ZOG |  |
0.252 | ||
| ENC002259 |  |
0.333 | D09WYX |  |
0.250 | ||
| ENC005517 |  |
0.325 | D03ZZK |  |
0.248 | ||
| ENC001179 |  |
0.322 | D0Q6DX |  |
0.247 | ||
| ENC003580 |  |
0.320 | D0F7NQ |  |
0.242 | ||
| ENC003104 |  |
0.319 | D0X6GN |  |
0.240 | ||
| ENC005516 |  |
0.317 | D0V2JK |  |
0.237 | ||