NPs Basic Information
|
Name |
Epicoterpene C
|
| Molecular Formula | C15H22O2 | |
| IUPAC Name* |
4-hydroxy-3,6,6,7b-tetramethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
|
|
| SMILES |
CC1=C2C(=O)CC2(C)C2CC(C)(C)CC2C1O
|
|
| InChI |
InChI=1S/C15H22O2/c1-8-12-11(16)7-15(12,4)10-6-14(2,3)5-9(10)13(8)17/h9-10,13,17H,5-7H2,1-4H3/t9-,10-,13-,15-/m1/s1
|
|
| InChIKey |
CLCXPPLOVYYIFM-HMYIPDOQSA-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: | 234.34 | ALogp: | 2.7 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.696 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.742 | MDCK Permeability: | 0.00001980 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.868 | Plasma Protein Binding (PPB): | 55.22% |
| Volume Distribution (VD): | 1.473 | Fu: | 51.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.04 | CYP1A2-substrate: | 0.72 |
| CYP2C19-inhibitor: | 0.086 | CYP2C19-substrate: | 0.93 |
| CYP2C9-inhibitor: | 0.114 | CYP2C9-substrate: | 0.524 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.763 |
| CYP3A4-inhibitor: | 0.131 | CYP3A4-substrate: | 0.34 |
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ADMET: Excretion
| Clearance (CL): | 17.111 | Half-life (T1/2): | 0.282 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.428 |
| Drug-inuced Liver Injury (DILI): | 0.722 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.946 | Maximum Recommended Daily Dose: | 0.093 |
| Skin Sensitization: | 0.107 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.667 | Eye Irritation: | 0.107 |
| Respiratory Toxicity: | 0.167 |
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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 | ||
| ENC005897 |  |
0.722 | D04SFH |  |
0.270 | ||
| ENC002058 |  |
0.579 | D0Z1XD |  |
0.262 | ||
| ENC004209 |  |
0.484 | D0Q6NZ |  |
0.261 | ||
| ENC004207 |  |
0.460 | D04GJN |  |
0.256 | ||
| ENC004042 |  |
0.405 | D0D2TN |  |
0.255 | ||
| ENC002919 |  |
0.394 | D0H1QY |  |
0.254 | ||
| ENC002346 |  |
0.387 | D0K0EK |  |
0.253 | ||
| ENC004707 |  |
0.368 | D06XMU |  |
0.253 | ||
| ENC006062 |  |
0.360 | D0G8BV |  |
0.253 | ||
| ENC002941 |  |
0.353 | D0L2LS |  |
0.250 | ||