NPs Basic Information
|
Name |
Epicoccane B
|
| Molecular Formula | C23H28O9 | |
| IUPAC Name* |
3a-ethyl-3b,8,9b-trihydroxy-6,9a,11-trimethyl-8-(2-oxopropyl)-3,5-dihydro-1H-[2]benzofuro[4,5-c]isochromene-7,9,10-trione
|
|
| SMILES |
CCC12COCC1=C(C)C(=O)C1(O)C3(C)C(=O)C(O)(CC(C)=O)C(=O)C(C)=C3COC21O
|
|
| InChI |
InChI=1S/C23H28O9/c1-6-20-10-31-8-15(20)13(4)17(26)22(29)19(5)14(9-32-23(20,22)30)12(3)16(25)21(28,18(19)27)7-11(2)24/h28-30H,6-10H2,1-5H3/t19-,20+,21+,22?,23-/m0/s1
|
|
| InChIKey |
UAABDAVEDMKNSZ-QLYHNFIXSA-N
|
|
| Synonyms |
NA
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|
| 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: | 448.47 | ALogp: | -0.1 |
| HBD: | 3 | HBA: | 9 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 147.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 32 | QED Weighted: | 0.52 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.537 | MDCK Permeability: | 0.00001100 |
| Pgp-inhibitor: | 0.024 | Pgp-substrate: | 0.993 |
| Human Intestinal Absorption (HIA): | 0.06 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.219 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.962 | Plasma Protein Binding (PPB): | 59.09% |
| Volume Distribution (VD): | 0.902 | Fu: | 50.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.003 | CYP1A2-substrate: | 0.991 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.831 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.005 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.05 |
| CYP3A4-inhibitor: | 0.168 | CYP3A4-substrate: | 0.961 |
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ADMET: Excretion
| Clearance (CL): | 0.909 | Half-life (T1/2): | 0.049 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.133 |
| Drug-inuced Liver Injury (DILI): | 0.946 | AMES Toxicity: | 0.914 |
| Rat Oral Acute Toxicity: | 0.875 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.005 | Carcinogencity: | 0.87 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.895 |
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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 | ||
| ENC004748 |  |
0.407 | D0WY9N |  |
0.211 | ||
| ENC005915 |  |
0.330 | D0KR9U |  |
0.198 | ||
| ENC004484 |  |
0.307 | D0H2MO |  |
0.193 | ||
| ENC004747 |  |
0.297 | D08NQZ |  |
0.191 | ||
| ENC004486 |  |
0.286 | D05AFR |  |
0.191 | ||
| ENC002893 |  |
0.280 | D02GAC |  |
0.189 | ||
| ENC005629 |  |
0.272 | D0R6RC |  |
0.189 | ||
| ENC004487 |  |
0.272 | D02PMO |  |
0.189 | ||
| ENC003284 |  |
0.261 | D0Z4XW |  |
0.188 | ||
| ENC002369 |  |
0.261 | D04FBR |  |
0.188 | ||