NPs Basic Information
|
Name |
Botryorhodine G
|
| Molecular Formula | C17H16O6 | |
| IUPAC Name* |
3,9-dihydroxy-10-(methoxymethyl)-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
|
|
| SMILES |
CC1=CC(=CC2=C1OC3=C(C(=CC(=C3COC)O)C)C(=O)O2)O
|
|
| InChI |
InChI=1S/C17H16O6/c1-8-5-12(19)11(7-21-3)16-14(8)17(20)22-13-6-10(18)4-9(2)15(13)23-16/h4-6,18-19H,7H2,1-3H3
|
|
| InChIKey |
VZMBLQQOBSKSKG-UHFFFAOYSA-N
|
|
| Synonyms |
Botryorhodine G
|
|
| CAS | NA | |
| PubChem CID | 122214818 | |
| 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: | 316.3 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.644 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.992 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.267 |
| Human Intestinal Absorption (HIA): | 0.04 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.006 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.063 | Plasma Protein Binding (PPB): | 96.21% |
| Volume Distribution (VD): | 0.54 | Fu: | 4.20% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.92 | CYP1A2-substrate: | 0.865 |
| CYP2C19-inhibitor: | 0.269 | CYP2C19-substrate: | 0.087 |
| CYP2C9-inhibitor: | 0.543 | CYP2C9-substrate: | 0.465 |
| CYP2D6-inhibitor: | 0.075 | CYP2D6-substrate: | 0.551 |
| CYP3A4-inhibitor: | 0.312 | CYP3A4-substrate: | 0.235 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.584 | Half-life (T1/2): | 0.719 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.012 |
| Drug-inuced Liver Injury (DILI): | 0.276 | AMES Toxicity: | 0.395 |
| Rat Oral Acute Toxicity: | 0.976 | Maximum Recommended Daily Dose: | 0.933 |
| Skin Sensitization: | 0.882 | Carcinogencity: | 0.292 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.894 |
| Respiratory Toxicity: | 0.833 |
——————————————————————————————————————————
*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 |  |
0.809 | D07MGA |  |
0.319 | ||
| ENC003313 |  |
0.739 | D06GCK |  |
0.282 | ||
| ENC002676 |  |
0.708 | D0FA2O |  |
0.279 | ||
| ENC003845 |  |
0.707 | D0K8KX |  |
0.268 | ||
| ENC004231 |  |
0.640 | D0AZ8C |  |
0.268 | ||
| ENC002590 |  |
0.616 | D04AIT |  |
0.260 | ||
| ENC003918 |  |
0.598 | D06TJJ |  |
0.250 | ||
| ENC002703 |  |
0.582 | D04UTT |  |
0.237 | ||
| ENC003922 |  |
0.546 | D0G4KG |  |
0.234 | ||
| ENC000884 |  |
0.511 | D04TDQ |  |
0.223 | ||