NPs Basic Information
|
Name |
1,10α,13-trihydroxyeremophil-7(11)-en-12,8-olide
|
| Molecular Formula | C15H22O5 | |
| IUPAC Name* |
8,8a-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
|
|
| SMILES |
CC1CCC(O)C2(O)CC3OC(=O)C(CO)=C3CC12C
|
|
| InChI |
InChI=1S/C15H22O5/c1-8-3-4-12(17)15(19)6-11-9(5-14(8,15)2)10(7-16)13(18)20-11/h8,11-12,16-17,19H,3-7H2,1-2H3/t8-,11+,12+,14+,15-/m0/s1
|
|
| InChIKey |
WCCKEIQXJPAMMG-FAAANYFZSA-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: | 282.34 | ALogp: | 0.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.623 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.399 | MDCK Permeability: | 0.00000736 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.162 |
| Human Intestinal Absorption (HIA): | 0.099 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.137 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.376 | Plasma Protein Binding (PPB): | 89.80% |
| Volume Distribution (VD): | 1.488 | Fu: | 20.30% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.164 |
| CYP2C19-inhibitor: | 0.007 | CYP2C19-substrate: | 0.415 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.23 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.428 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.123 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.533 | Half-life (T1/2): | 0.864 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.499 |
| Drug-inuced Liver Injury (DILI): | 0.685 | AMES Toxicity: | 0.248 |
| Rat Oral Acute Toxicity: | 0.831 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.094 | Carcinogencity: | 0.304 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.893 |
——————————————————————————————————————————
*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 | ||
| ENC002356 |  |
0.507 | D04VIS |  |
0.298 | ||
| ENC004783 |  |
0.395 | D0IT2G |  |
0.290 | ||
| ENC004785 |  |
0.359 | D0CW1P |  |
0.290 | ||
| ENC002355 |  |
0.359 | D07DVK |  |
0.290 | ||
| ENC004545 |  |
0.351 | D0R7JT |  |
0.283 | ||
| ENC005945 |  |
0.342 | D0KR5B |  |
0.276 | ||
| ENC005060 |  |
0.333 | D0D1SG |  |
0.276 | ||
| ENC005116 |  |
0.329 | D0I5DS |  |
0.270 | ||
| ENC005663 |  |
0.325 | D08PIQ |  |
0.270 | ||
| ENC003344 |  |
0.314 | D0C8HR |  |
0.267 | ||