NPs Basic Information
|
Name |
beta,gamma-Dehydrocurvularin
|
| Molecular Formula | C16H18O5 | |
| IUPAC Name* |
(5S,8Z)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione
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| SMILES |
C[C@H]1CC/C=C\CC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O
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|
| InChI |
InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h2,4,7,9-10,17,19H,3,5-6,8H2,1H3/b4-2-/t10-/m0/s1
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|
| InChIKey |
ZWRCIODUEDCNMZ-GQPNGRKGSA-N
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|
| Synonyms |
beta,gamma-Dehydrocurvularin
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|
| CAS | NA | |
| PubChem CID | 101256821 | |
| ChEMBL ID | NA |
*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: | 2.9 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.566 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.651 | MDCK Permeability: | 0.00001940 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.831 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.223 | Plasma Protein Binding (PPB): | 79.83% |
| Volume Distribution (VD): | 0.893 | Fu: | 15.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.742 | CYP1A2-substrate: | 0.086 |
| CYP2C19-inhibitor: | 0.256 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.32 | CYP2C9-substrate: | 0.941 |
| CYP2D6-inhibitor: | 0.785 | CYP2D6-substrate: | 0.271 |
| CYP3A4-inhibitor: | 0.645 | CYP3A4-substrate: | 0.168 |
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ADMET: Excretion
| Clearance (CL): | 16.356 | Half-life (T1/2): | 0.885 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.111 |
| Drug-inuced Liver Injury (DILI): | 0.75 | AMES Toxicity: | 0.157 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.689 |
| Skin Sensitization: | 0.831 | Carcinogencity: | 0.841 |
| Eye Corrosion: | 0.185 | Eye Irritation: | 0.352 |
| Respiratory Toxicity: | 0.596 |
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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 | ||
| ENC005419 |  |
0.706 | D07MGA |  |
0.337 | ||
| ENC001849 |  |
0.706 | D04AIT |  |
0.247 | ||
| ENC002286 |  |
0.706 | D0K8KX |  |
0.242 | ||
| ENC005643 |  |
0.706 | D00ZFP |  |
0.237 | ||
| ENC002287 |  |
0.706 | D0H6QU |  |
0.237 | ||
| ENC005417 |  |
0.706 | D04JHN |  |
0.229 | ||
| ENC001430 |  |
0.657 | D02NSF |  |
0.224 | ||
| ENC005644 |  |
0.639 | D0R6BI |  |
0.219 | ||
| ENC000974 |  |
0.639 | D0AZ8C |  |
0.219 | ||
| ENC005138 |  |
0.616 | D0Y7PG |  |
0.217 | ||