NPs Basic Information
|
Name |
Epicoterpene E
|
| Molecular Formula | C15H24O4 | |
| IUPAC Name* |
1,4,4-trimethyl-10-oxatetracyclo[6.4.1.02,6.011,13]tridecane-7,8,11-triol
|
|
| SMILES |
CC1(C)CC2C(C1)C1(C)CC3(O)OCC(O)(C2O)C31
|
|
| InChI |
InChI=1S/C15H24O4/c1-12(2)4-8-9(5-12)13(3)6-15(18)11(13)14(17,7-19-15)10(8)16/h8-11,16-18H,4-7H2,1-3H3/t8-,9+,10+,11-,13-,14-,15-/m1/s1
|
|
| InChIKey |
JYGIIJKFUZPRFM-FGMSCQTESA-N
|
|
| Synonyms |
NA
|
|
| 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: | 268.35 | ALogp: | 0.9 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 4 |
| Heavy Atoms: | 19 | QED Weighted: | 0.619 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.814 | MDCK Permeability: | 0.00003800 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.988 | Plasma Protein Binding (PPB): | 62.24% |
| Volume Distribution (VD): | 1.693 | Fu: | 46.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.961 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.808 |
| CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.385 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.552 |
| CYP3A4-inhibitor: | 0.081 | CYP3A4-substrate: | 0.134 |
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ADMET: Excretion
| Clearance (CL): | 10.526 | Half-life (T1/2): | 0.182 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.27 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.865 |
| Rat Oral Acute Toxicity: | 0.255 | Maximum Recommended Daily Dose: | 0.236 |
| Skin Sensitization: | 0.089 | Carcinogencity: | 0.066 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.78 |
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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 | ||
| ENC004207 |  |
0.420 | D0U3GL |  |
0.273 | ||
| ENC002145 |  |
0.356 | D0L2LS |  |
0.247 | ||
| ENC005897 |  |
0.356 | D0Q6NZ |  |
0.245 | ||
| ENC005459 |  |
0.342 | D08PIQ |  |
0.240 | ||
| ENC005896 |  |
0.333 | D0CW1P |  |
0.235 | ||
| ENC004209 |  |
0.324 | D07DVK |  |
0.235 | ||
| ENC004208 |  |
0.324 | D0IT2G |  |
0.235 | ||
| ENC005460 |  |
0.321 | D0KR5B |  |
0.232 | ||
| ENC002058 |  |
0.315 | D0D1SG |  |
0.232 | ||
| ENC004215 |  |
0.303 | D02JNM |  |
0.231 | ||