NPs Basic Information
|
Name |
penirolide B
|
| Molecular Formula | C17H28O4 | |
| IUPAC Name* |
(2,9-dihydroxy-1,5,8,8-tetramethyl-4-bicyclo[8.1.0]undec-5-enyl)acetate
|
|
| SMILES |
CC(=O)OC1CC(O)C2(C)CC2C(O)C(C)(C)CC=C1C
|
|
| InChI |
InChI=1S/C17H28O4/c1-10-6-7-16(3,4)15(20)12-9-17(12,5)14(19)8-13(10)21-11(2)18/h6,12-15,19-20H,7-9H2,1-5H3/b10-6-/t12-,13-,14+,15-,17+/m0/s1
|
|
| InChIKey |
XZVOGEMZWSKMET-SKOVBHGHSA-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: | 296.41 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.576 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.554 | MDCK Permeability: | 0.00002720 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.286 |
| Human Intestinal Absorption (HIA): | 0.371 | 20% Bioavailability (F20%): | 0.057 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.5 | Plasma Protein Binding (PPB): | 66.05% |
| Volume Distribution (VD): | 1.209 | Fu: | 39.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.101 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.723 |
| CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.846 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.5 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.235 |
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ADMET: Excretion
| Clearance (CL): | 8.226 | Half-life (T1/2): | 0.324 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.356 |
| Drug-inuced Liver Injury (DILI): | 0.111 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.16 | Maximum Recommended Daily Dose: | 0.124 |
| Skin Sensitization: | 0.13 | Carcinogencity: | 0.087 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.023 |
| Respiratory Toxicity: | 0.237 |
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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 | ||
| ENC004900 |  |
0.556 | D0X7XG |  |
0.305 | ||
| ENC004129 |  |
0.366 | D0P0HT |  |
0.283 | ||
| ENC004207 |  |
0.342 | D04SFH |  |
0.281 | ||
| ENC004826 |  |
0.333 | D0E9KA |  |
0.269 | ||
| ENC004620 |  |
0.333 | D0CZ1Q |  |
0.267 | ||
| ENC004827 |  |
0.333 | D0D2TN |  |
0.267 | ||
| ENC003367 |  |
0.333 | D0B4RU |  |
0.266 | ||
| ENC002662 |  |
0.333 | D03ZZK |  |
0.263 | ||
| ENC004937 |  |
0.333 | D00GOS |  |
0.262 | ||
| ENC001166 |  |
0.333 | D0H2MO |  |
0.261 | ||