NPs Basic Information
|
Name |
Epicoane A
|
| Molecular Formula | C21H22O9 | |
| IUPAC Name* |
3,4,12-trihydroxy-6,14,20-trimethyl-2,9,17,21-tetraoxaheptacyclo[10.9.1.01,13.03,11.04,18.07,11.016,22]docosa-6,14-diene-5,13-dione
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| SMILES |
CC1=C2COCC23C2(O)OC45OC(C)CC6OCC(=C(C)C(=O)C43O)C65C2(O)C1=O
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|
| InChI |
InChI=1S/C21H22O9/c1-8-4-13-17-12(6-28-13)10(3)14(22)18(24)16-7-27-5-11(16)9(2)15(23)19(17,25)20(16,26)30-21(17,18)29-8/h8,13,24-26H,4-7H2,1-3H3/t8?,13?,16?,17-,18+,19+,20-,21-/m1/s1
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| InChIKey |
NILIAFSMYSQKQS-GURVLIHVSA-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: | 418.4 | ALogp: | -1.1 |
| HBD: | 3 | HBA: | 9 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 131.8 | Aromatic Rings: | 7 |
| Heavy Atoms: | 30 | QED Weighted: | 0.471 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.701 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.982 |
| Human Intestinal Absorption (HIA): | 0.187 | 20% Bioavailability (F20%): | 0.982 |
| 30% Bioavailability (F30%): | 0.941 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.936 | Plasma Protein Binding (PPB): | 56.27% |
| Volume Distribution (VD): | 1.368 | Fu: | 52.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.993 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.863 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.001 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.077 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.958 |
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ADMET: Excretion
| Clearance (CL): | 1.451 | Half-life (T1/2): | 0.003 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.071 |
| Drug-inuced Liver Injury (DILI): | 0.978 | AMES Toxicity: | 0.975 |
| Rat Oral Acute Toxicity: | 0.994 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.406 | Carcinogencity: | 0.986 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.956 |
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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 | ||
| ENC004747 |  |
0.426 | D0G6AB |  |
0.220 | ||
| ENC004485 |  |
0.407 | D0KR9U |  |
0.193 | ||
| ENC004486 |  |
0.327 | D02JNM |  |
0.188 | ||
| ENC004484 |  |
0.324 | D06IIB |  |
0.186 | ||
| ENC005915 |  |
0.313 | D0Y2YP |  |
0.186 | ||
| ENC004487 |  |
0.288 | D0I5DS |  |
0.183 | ||
| ENC002893 |  |
0.284 | D02QJH |  |
0.183 | ||
| ENC004785 |  |
0.252 | D0W2EK |  |
0.181 | ||
| ENC002355 |  |
0.252 | D0CW1P |  |
0.180 | ||
| ENC002356 |  |
0.250 | D0IT2G |  |
0.180 | ||