NPs Basic Information
|
Name |
Epicoccane C
|
| Molecular Formula | C16H18O6 | |
| IUPAC Name* |
9,15-dihydroxy-8,12,13-trimethyl-5,10,14-trioxapentacyclo[7.5.1.13,11.01,11.03,7]hexadeca-7,12-dien-14-one
|
|
| SMILES |
CC1=C(C)C23CC45COCC4=C(C)C(O)(OC2(O5)C1=O)C3O
|
|
| InChI |
InChI=1S/C16H18O6/c1-7-8(2)14-5-13-6-20-4-10(13)9(3)15(19,12(14)18)22-16(14,21-13)11(7)17/h12,18-19H,4-6H2,1-3H3/t12-,13-,14+,15+,16+/m1/s1
|
|
| InChIKey |
SSEOWPUQMYCXHD-OWYFMNJBSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 306.31 | ALogp: | 0.2 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 6 |
| Heavy Atoms: | 22 | QED Weighted: | 0.637 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.35 | MDCK Permeability: | 0.00001510 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.722 |
| Human Intestinal Absorption (HIA): | 0.061 | 20% Bioavailability (F20%): | 0.933 |
| 30% Bioavailability (F30%): | 0.395 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.963 | Plasma Protein Binding (PPB): | 70.65% |
| Volume Distribution (VD): | 1.96 | Fu: | 22.02% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.992 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.897 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.004 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.127 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.92 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 1.836 | Half-life (T1/2): | 0.202 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.307 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.986 |
| Rat Oral Acute Toxicity: | 0.785 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.335 | Carcinogencity: | 0.976 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.784 |
——————————————————————————————————————————
*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 |  |
0.327 | D0G6AB |  |
0.196 | ||
| ENC004484 |  |
0.316 | D02NSF |  |
0.184 | ||
| ENC004487 |  |
0.315 | D0A2AJ |  |
0.183 | ||
| ENC002893 |  |
0.309 | D0L2LS |  |
0.179 | ||
| ENC005915 |  |
0.290 | D03SKD |  |
0.179 | ||
| ENC004485 |  |
0.286 | D02JNM |  |
0.174 | ||
| ENC002356 |  |
0.270 | D0K7LU |  |
0.172 | ||
| ENC004209 |  |
0.259 | D0Y2YP |  |
0.171 | ||
| ENC002355 |  |
0.258 | D0P0HT |  |
0.168 | ||
| ENC004785 |  |
0.258 | D0C8HR |  |
0.168 | ||