NPs Basic Information
|
Name |
Epicoterpene B
|
| Molecular Formula | C15H24O4 | |
| IUPAC Name* |
3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[g]indene-2,2a,7-triol
|
|
| SMILES |
CC1(C)CC2C=C(CO)C3(O)C(O)CC3(C)C2C1O
|
|
| InChI |
InChI=1S/C15H24O4/c1-13(2)5-8-4-9(7-16)15(19)10(17)6-14(15,3)11(8)12(13)18/h4,8,10-12,16-19H,5-7H2,1-3H3/t8-,10+,11-,12-,14+,15+/m1/s1
|
|
| InChIKey |
CWDVLNJHPIYMRB-PCYUCTFJSA-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: | 0.4 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.531 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.885 | MDCK Permeability: | 0.00008710 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.25 | 20% Bioavailability (F20%): | 0.063 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.951 | Plasma Protein Binding (PPB): | 34.28% |
| Volume Distribution (VD): | 0.912 | Fu: | 66.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.119 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.8 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.22 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.205 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.254 |
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ADMET: Excretion
| Clearance (CL): | 2.497 | Half-life (T1/2): | 0.215 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.18 |
| Drug-inuced Liver Injury (DILI): | 0.159 | AMES Toxicity: | 0.344 |
| Rat Oral Acute Toxicity: | 0.495 | Maximum Recommended Daily Dose: | 0.2 |
| Skin Sensitization: | 0.086 | Carcinogencity: | 0.139 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.456 |
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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 | ||
| ENC002145 |  |
0.633 | D03BLF |  |
0.289 | ||
| ENC003224 |  |
0.337 | D07DVK |  |
0.276 | ||
| ENC005459 |  |
0.329 | D0IT2G |  |
0.276 | ||
| ENC004207 |  |
0.329 | D0CW1P |  |
0.276 | ||
| ENC004836 |  |
0.315 | D08PIQ |  |
0.268 | ||
| ENC004215 |  |
0.307 | D0C8HR |  |
0.265 | ||
| ENC003906 |  |
0.307 | D0L2LS |  |
0.264 | ||
| ENC005462 |  |
0.303 | D0F1EX |  |
0.263 | ||
| ENC005787 |  |
0.301 | D03IKT |  |
0.263 | ||
| ENC002083 |  |
0.299 | D0D1SG |  |
0.260 | ||