NPs Basic Information
|
Name |
Wentilactone B
|
| Molecular Formula | C16H18O5 | |
| IUPAC Name* |
(1S,9R,12S,14S,16R)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
|
|
| SMILES |
C[C@]12C[C@@H](C[C@]3([C@@H]1[C@@H](C=C4C2=CC(=O)OC4)OC3=O)C)O
|
|
| InChI |
InChI=1S/C16H18O5/c1-15-5-9(17)6-16(2)13(15)11(21-14(16)19)3-8-7-20-12(18)4-10(8)15/h3-4,9,11,13,17H,5-7H2,1-2H3/t9-,11+,13+,15+,16-/m0/s1
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|
| InChIKey |
NQUNKSRIHYKOIX-XZQAYTDWSA-N
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|
| Synonyms |
Wentilactone B; CHEMBL2011695
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|
| CAS | NA | |
| PubChem CID | 70695739 | |
| ChEMBL ID | CHEMBL2011695 |
*Note: the IUPAC Name was collected from PubChem.
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: | 290.31 | ALogp: | 0.4 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.686 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.405 | MDCK Permeability: | 0.00003390 |
| Pgp-inhibitor: | 0.702 | Pgp-substrate: | 0.966 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.497 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.886 | Plasma Protein Binding (PPB): | 52.08% |
| Volume Distribution (VD): | 0.455 | Fu: | 64.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.789 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.658 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.035 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.031 |
| CYP3A4-inhibitor: | 0.223 | CYP3A4-substrate: | 0.702 |
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ADMET: Excretion
| Clearance (CL): | 14.843 | Half-life (T1/2): | 0.681 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.189 |
| Drug-inuced Liver Injury (DILI): | 0.411 | AMES Toxicity: | 0.206 |
| Rat Oral Acute Toxicity: | 0.155 | Maximum Recommended Daily Dose: | 0.951 |
| Skin Sensitization: | 0.931 | Carcinogencity: | 0.887 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.941 |
| Respiratory Toxicity: | 0.96 |
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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 | ||
| ENC005203 |  |
0.701 | D0G6AB |  |
0.290 | ||
| ENC001928 |  |
0.701 | D0D2VS |  |
0.266 | ||
| ENC002394 |  |
0.701 | D04GJN |  |
0.248 | ||
| ENC002851 |  |
0.648 | D0G8BV |  |
0.245 | ||
| ENC002850 |  |
0.589 | D0K7LU |  |
0.244 | ||
| ENC000924 |  |
0.566 | D0C7JF |  |
0.237 | ||
| ENC003795 |  |
0.415 | D0K0EK |  |
0.232 | ||
| ENC003323 |  |
0.405 | D06AEO |  |
0.229 | ||
| ENC002056 |  |
0.344 | D0A2AJ |  |
0.227 | ||
| ENC005049 |  |
0.323 | D04SFH |  |
0.223 | ||