NPs Basic Information
|
Name |
Epicoterpene D
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
5-hydroxy-4,7,7,8b-tetramethyl-1,5,5a,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-3-one
|
|
| SMILES |
CC1=C2C(=O)OCC2(C)C2CC(C)(C)CC2C1O
|
|
| InChI |
InChI=1S/C15H22O3/c1-8-11-13(17)18-7-15(11,4)10-6-14(2,3)5-9(10)12(8)16/h9-10,12,16H,5-7H2,1-4H3/t9-,10+,12-,15-/m1/s1
|
|
| InChIKey |
ITOMBXPLYQZORP-KVQFHVITSA-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: | 250.34 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.672 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.811 | MDCK Permeability: | 0.00003810 |
| Pgp-inhibitor: | 0.043 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.962 | Plasma Protein Binding (PPB): | 55.28% |
| Volume Distribution (VD): | 1.141 | Fu: | 61.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.066 | CYP1A2-substrate: | 0.592 |
| CYP2C19-inhibitor: | 0.147 | CYP2C19-substrate: | 0.915 |
| CYP2C9-inhibitor: | 0.066 | CYP2C9-substrate: | 0.296 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.583 |
| CYP3A4-inhibitor: | 0.273 | CYP3A4-substrate: | 0.317 |
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ADMET: Excretion
| Clearance (CL): | 15.545 | Half-life (T1/2): | 0.121 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.395 |
| Drug-inuced Liver Injury (DILI): | 0.749 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.874 | Maximum Recommended Daily Dose: | 0.109 |
| Skin Sensitization: | 0.066 | Carcinogencity: | 0.066 |
| Eye Corrosion: | 0.623 | Eye Irritation: | 0.245 |
| Respiratory Toxicity: | 0.496 |
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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 | ||
| ENC005896 |  |
0.722 | D0U3GL |  |
0.267 | ||
| ENC002058 |  |
0.476 | D04SFH |  |
0.261 | ||
| ENC004207 |  |
0.439 | D0Z1XD |  |
0.253 | ||
| ENC004209 |  |
0.397 | D0D2TN |  |
0.247 | ||
| ENC003682 |  |
0.377 | D04GJN |  |
0.247 | ||
| ENC002346 |  |
0.369 | D0Y2YP |  |
0.245 | ||
| ENC002919 |  |
0.357 | D0K0EK |  |
0.244 | ||
| ENC005898 |  |
0.356 | D06XMU |  |
0.244 | ||
| ENC004208 |  |
0.338 | D0H1QY |  |
0.242 | ||
| ENC002407 |  |
0.329 | D0L2LS |  |
0.242 | ||