NPs Basic Information
|
Name |
pulvinulin A
|
| Molecular Formula | C18H28O4 | |
| IUPAC Name* |
methyl5-hexa-1,3-dienyl-5-methyl-4-oxo-2-pentyloxolane-3-carboxylate
|
|
| SMILES |
CCC=CC=CC1(C)OC(CCCCC)C(C(=O)OC)C1=O
|
|
| InChI |
InChI=1S/C18H28O4/c1-5-7-9-11-13-18(3)16(19)15(17(20)21-4)14(22-18)12-10-8-6-2/h7,9,11,13-15H,5-6,8,10,12H2,1-4H3/b9-7-,13-11+/t14-,15+,18+/m0/s1
|
|
| InChIKey |
DXBRGPRPGUITBM-HAKVEWPBSA-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: | 308.42 | ALogp: | 3.6 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.29 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.589 | MDCK Permeability: | 0.00002540 |
| Pgp-inhibitor: | 0.881 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.652 |
| 30% Bioavailability (F30%): | 0.651 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.916 | Plasma Protein Binding (PPB): | 84.31% |
| Volume Distribution (VD): | 1.811 | Fu: | 12.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.073 | CYP1A2-substrate: | 0.67 |
| CYP2C19-inhibitor: | 0.463 | CYP2C19-substrate: | 0.89 |
| CYP2C9-inhibitor: | 0.272 | CYP2C9-substrate: | 0.087 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.096 |
| CYP3A4-inhibitor: | 0.909 | CYP3A4-substrate: | 0.847 |
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ADMET: Excretion
| Clearance (CL): | 10.247 | Half-life (T1/2): | 0.433 |
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ADMET: Toxicity
| hERG Blockers: | 0.08 | Human Hepatotoxicity (H-HT): | 0.259 |
| Drug-inuced Liver Injury (DILI): | 0.235 | AMES Toxicity: | 0.055 |
| Rat Oral Acute Toxicity: | 0.762 | Maximum Recommended Daily Dose: | 0.855 |
| Skin Sensitization: | 0.53 | Carcinogencity: | 0.757 |
| Eye Corrosion: | 0.159 | Eye Irritation: | 0.172 |
| Respiratory Toxicity: | 0.804 |
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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 | ||
| ENC003325 |  |
0.513 | D09ANG |  |
0.276 | ||
| ENC005385 |  |
0.446 | D0N3NO |  |
0.252 | ||
| ENC005386 |  |
0.440 | D06FEA |  |
0.240 | ||
| ENC002761 |  |
0.440 | D0T9TJ |  |
0.234 | ||
| ENC003631 |  |
0.299 | D0ZI4H |  |
0.230 | ||
| ENC001762 |  |
0.290 | D0I4DQ |  |
0.229 | ||
| ENC002025 |  |
0.290 | D00CTS |  |
0.218 | ||
| ENC001600 |  |
0.282 | D0H2YX |  |
0.212 | ||
| ENC001808 |  |
0.282 | D00HCQ |  |
0.208 | ||
| ENC002114 |  |
0.280 | D0L7AS |  |
0.207 | ||