NPs Basic Information
|
Name |
penirolide A
|
| Molecular Formula | C15H26O4 | |
| IUPAC Name* |
1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-ene-2,4,5-triol
|
|
| SMILES |
CC1(C)C=CCC(C)(O)C(O)CC(O)C2(C)OC2C1
|
|
| InChI |
InChI=1S/C15H26O4/c1-13(2)6-5-7-14(3,18)10(16)8-11(17)15(4)12(9-13)19-15/h5-6,10-12,16-18H,7-9H2,1-4H3/b6-5+/t10-,11+,12+,14-,15-/m0/s1
|
|
| InChIKey |
HRFYMNGRYHQSHX-HQRBNUGFSA-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: | 270.37 | ALogp: | 1.4 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 73.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.464 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.558 | MDCK Permeability: | 0.00002390 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.044 |
| Human Intestinal Absorption (HIA): | 0.04 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.943 | Plasma Protein Binding (PPB): | 32.75% |
| Volume Distribution (VD): | 1.231 | Fu: | 52.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.112 |
| CYP2C19-inhibitor: | 0.008 | CYP2C19-substrate: | 0.78 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.441 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.41 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.202 |
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ADMET: Excretion
| Clearance (CL): | 10.322 | Half-life (T1/2): | 0.445 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.166 |
| Drug-inuced Liver Injury (DILI): | 0.016 | AMES Toxicity: | 0.04 |
| Rat Oral Acute Toxicity: | 0.058 | Maximum Recommended Daily Dose: | 0.286 |
| Skin Sensitization: | 0.277 | Carcinogencity: | 0.163 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.058 |
| Respiratory Toxicity: | 0.459 |
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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 | ||
| ENC005459 |  |
0.347 | D02QJH |  |
0.271 | ||
| ENC004663 |  |
0.338 | D02JNM |  |
0.269 | ||
| ENC002831 |  |
0.329 | D03BLF |  |
0.263 | ||
| ENC002424 |  |
0.325 | D0P0HT |  |
0.258 | ||
| ENC002415 |  |
0.324 | D0CW1P |  |
0.250 | ||
| ENC004937 |  |
0.321 | D07DVK |  |
0.250 | ||
| ENC000790 |  |
0.311 | D0IT2G |  |
0.250 | ||
| ENC004207 |  |
0.311 | D08PIQ |  |
0.242 | ||
| ENC005460 |  |
0.308 | D03ZZK |  |
0.241 | ||
| ENC002145 |  |
0.307 | D06IIB |  |
0.241 | ||