NPs Basic Information
|
Name |
Epicoccane D
|
| Molecular Formula | C16H18O7 | |
| IUPAC Name* |
3,7,15-trihydroxy-5,8,14-trimethyl-6,11-dioxatetracyclo[7.3.3.01,9.03,7]pentadeca-4,14-diene-2,13-dione
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|
| SMILES |
CC1=CC2(O)C(=O)C34COCC3(C(=O)C(O)=C4C)C(C)C2(O)O1
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|
| InChI |
InChI=1S/C16H18O7/c1-7-4-15(20)12(19)13-5-22-6-14(13,9(3)16(15,21)23-7)11(18)10(17)8(13)2/h4,9,17,20-21H,5-6H2,1-3H3/t9-,13-,14-,15-,16-/m1/s1
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|
| InChIKey |
TYMIMEQLZRBVJG-SQSOSVTJSA-N
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|
| 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: | 322.31 | ALogp: | 0.0 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 23 | QED Weighted: | 0.591 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.288 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.061 | 20% Bioavailability (F20%): | 0.644 |
| 30% Bioavailability (F30%): | 0.02 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.976 | Plasma Protein Binding (PPB): | 56.83% |
| Volume Distribution (VD): | 0.999 | Fu: | 51.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.003 | CYP1A2-substrate: | 0.982 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.816 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.036 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.081 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.909 |
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ADMET: Excretion
| Clearance (CL): | 2.667 | Half-life (T1/2): | 0.152 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.214 |
| Drug-inuced Liver Injury (DILI): | 0.5 | AMES Toxicity: | 0.753 |
| Rat Oral Acute Toxicity: | 0.924 | Maximum Recommended Daily Dose: | 0.773 |
| Skin Sensitization: | 0.087 | Carcinogencity: | 0.235 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.024 |
| 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 | ||
| ENC002893 |  |
0.391 | D0G6AB |  |
0.230 | ||
| ENC005915 |  |
0.368 | D0K7LU |  |
0.209 | ||
| ENC004486 |  |
0.315 | D08NQZ |  |
0.208 | ||
| ENC004484 |  |
0.299 | D0R6RC |  |
0.205 | ||
| ENC004748 |  |
0.288 | D0C8HR |  |
0.197 | ||
| ENC005059 |  |
0.281 | D02GAC |  |
0.195 | ||
| ENC001409 |  |
0.275 | D0J2NK |  |
0.195 | ||
| ENC004485 |  |
0.272 | D02NSF |  |
0.194 | ||
| ENC004534 |  |
0.269 | D08LTU |  |
0.194 | ||
| ENC002731 |  |
0.267 | D0C1SF |  |
0.189 | ||