NPs Basic Information
|
Name |
Botryorhodine E
|
| Molecular Formula | C15H12O6 | |
| IUPAC Name* |
3,9,10-trihydroxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
|
|
| SMILES |
CC1=CC(=CC2=C1OC3=C(C(=CC(=C3O)O)C)C(=O)O2)O
|
|
| InChI |
InChI=1S/C15H12O6/c1-6-4-9(17)12(18)14-11(6)15(19)20-10-5-8(16)3-7(2)13(10)21-14/h3-5,16-18H,1-2H3
|
|
| InChIKey |
QDRVMTHJKWGGGE-UHFFFAOYSA-N
|
|
| Synonyms |
Botryorhodine E; DTXSID501158655; 11H-Dibenzo[b,e][1,4]dioxepin-11-one, 3,4,8-trihydroxy-1,6-dimethyl-; 1820566-03-7
|
|
| CAS | 1820566-03-7 | |
| PubChem CID | 122214817 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 288.25 | ALogp: | 2.6 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.39 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.117 | MDCK Permeability: | 0.00001880 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.43 |
| 30% Bioavailability (F30%): | 0.006 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.045 | Plasma Protein Binding (PPB): | 98.97% |
| Volume Distribution (VD): | 0.381 | Fu: | 2.53% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.946 | CYP1A2-substrate: | 0.277 |
| CYP2C19-inhibitor: | 0.197 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.602 | CYP2C9-substrate: | 0.579 |
| CYP2D6-inhibitor: | 0.114 | CYP2D6-substrate: | 0.329 |
| CYP3A4-inhibitor: | 0.277 | CYP3A4-substrate: | 0.166 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.662 | Half-life (T1/2): | 0.852 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.015 |
| Drug-inuced Liver Injury (DILI): | 0.387 | AMES Toxicity: | 0.152 |
| Rat Oral Acute Toxicity: | 0.984 | Maximum Recommended Daily Dose: | 0.949 |
| Skin Sensitization: | 0.946 | Carcinogencity: | 0.117 |
| Eye Corrosion: | 0.025 | Eye Irritation: | 0.945 |
| Respiratory Toxicity: | 0.705 |
——————————————————————————————————————————
*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 | ||
| ENC002595 |  |
0.800 | D07MGA |  |
0.341 | ||
| ENC002676 |  |
0.773 | D0K8KX |  |
0.330 | ||
| ENC003314 |  |
0.739 | D04AIT |  |
0.307 | ||
| ENC002590 |  |
0.672 | D0FA2O |  |
0.284 | ||
| ENC004231 |  |
0.646 | D06GCK |  |
0.273 | ||
| ENC005447 |  |
0.603 | D0AZ8C |  |
0.270 | ||
| ENC002703 |  |
0.545 | D07EXH |  |
0.266 | ||
| ENC002677 |  |
0.526 | D06TJJ |  |
0.265 | ||
| ENC003845 |  |
0.506 | D0Y7PG |  |
0.233 | ||
| ENC003922 |  |
0.500 | D0H2ZW |  |
0.229 | ||