NPs Basic Information
|
Name |
Septoreremophilane E
|
| Molecular Formula | C15H22O4 | |
| IUPAC Name* |
4a,5-dimethyl-3-methylidene-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-3a,6,9a-triol
|
|
| SMILES |
C=C1COC2(O)CC3=CCC(O)C(C)C3(C)CC12O
|
|
| InChI |
InChI=1S/C15H22O4/c1-9-7-19-15(18)6-11-4-5-12(16)10(2)13(11,3)8-14(9,15)17/h4,10,12,16-18H,1,5-8H2,2-3H3/t10-,12-,13+,14+,15-/m0/s1
|
|
| InChIKey |
CAPSEFUUYUYQKB-MQFWEAQZSA-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: | 266.34 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.582 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.728 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.097 | 20% Bioavailability (F20%): | 0.945 |
| 30% Bioavailability (F30%): | 0.353 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.955 | Plasma Protein Binding (PPB): | 45.23% |
| Volume Distribution (VD): | 1.262 | Fu: | 57.89% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.97 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.821 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.063 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.127 |
| CYP3A4-inhibitor: | 0.073 | CYP3A4-substrate: | 0.69 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.26 | Half-life (T1/2): | 0.12 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.27 |
| Drug-inuced Liver Injury (DILI): | 0.057 | AMES Toxicity: | 0.546 |
| Rat Oral Acute Toxicity: | 0.803 | Maximum Recommended Daily Dose: | 0.071 |
| Skin Sensitization: | 0.065 | Carcinogencity: | 0.97 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.028 |
| Respiratory Toxicity: | 0.86 |
——————————————————————————————————————————
*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 | ||
| ENC005057 |  |
0.645 | D0G6AB |  |
0.242 | ||
| ENC005056 |  |
0.594 | D0K0EK |  |
0.236 | ||
| ENC005059 |  |
0.486 | D0KR5B |  |
0.232 | ||
| ENC005054 |  |
0.457 | D0D1SG |  |
0.220 | ||
| ENC005055 |  |
0.437 | D08PIQ |  |
0.216 | ||
| ENC002288 |  |
0.397 | D0IT2G |  |
0.212 | ||
| ENC002356 |  |
0.300 | D0F1EX |  |
0.212 | ||
| ENC003905 |  |
0.286 | D0CW1P |  |
0.212 | ||
| ENC001526 |  |
0.280 | D07DVK |  |
0.212 | ||
| ENC005060 |  |
0.278 | D0B4RU |  |
0.211 | ||