NPs Basic Information
|
Name |
13,14,15,16-tetranorlabd-7-ene-19,6b:12,17-diolide
|
| Molecular Formula | C17H22O3 | |
| IUPAC Name* |
1,12-dimethyl-5-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-4,11-dione
|
|
| SMILES |
CC12CCCC3(C)C4CC(=O)OCC4=CC(CC1=O)C23
|
|
| InChI |
InChI=1S/C17H22O3/c1-16-4-3-5-17(2)13(18)7-10(15(16)17)6-11-9-20-14(19)8-12(11)16/h6,10,12,15H,3-5,7-9H2,1-2H3/t10-,12-,15+,16+,17+/m0/s1
|
|
| InChIKey |
MBQFBLICGWKOPD-OCNQBYMTSA-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: | 274.36 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 20 | QED Weighted: | 0.5 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.773 | MDCK Permeability: | 0.00002820 |
| Pgp-inhibitor: | 0.943 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.024 |
| 30% Bioavailability (F30%): | 0.665 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.921 | Plasma Protein Binding (PPB): | 62.62% |
| Volume Distribution (VD): | 0.654 | Fu: | 37.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.587 |
| CYP2C19-inhibitor: | 0.323 | CYP2C19-substrate: | 0.87 |
| CYP2C9-inhibitor: | 0.175 | CYP2C9-substrate: | 0.123 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.318 |
| CYP3A4-inhibitor: | 0.818 | CYP3A4-substrate: | 0.497 |
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ADMET: Excretion
| Clearance (CL): | 17.845 | Half-life (T1/2): | 0.417 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.07 |
| Drug-inuced Liver Injury (DILI): | 0.428 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.661 | Maximum Recommended Daily Dose: | 0.734 |
| Skin Sensitization: | 0.07 | Carcinogencity: | 0.944 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.097 |
| Respiratory Toxicity: | 0.952 |
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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 | ||
| ENC003679 |  |
0.420 | D0G8BV |  |
0.290 | ||
| ENC001075 |  |
0.392 | D0U3GL |  |
0.286 | ||
| ENC002438 |  |
0.388 | D0D2VS |  |
0.286 | ||
| ENC002394 |  |
0.383 | D0C7JF |  |
0.283 | ||
| ENC005203 |  |
0.383 | D0G6AB |  |
0.283 | ||
| ENC001928 |  |
0.383 | D0K0EK |  |
0.278 | ||
| ENC003257 |  |
0.368 | D0EP0C |  |
0.269 | ||
| ENC003795 |  |
0.357 | D0Z4ZT |  |
0.267 | ||
| ENC002056 |  |
0.351 | D04GJN |  |
0.265 | ||
| ENC003323 |  |
0.349 | D06XMU |  |
0.264 | ||