NPs Basic Information
|
Name |
botryospyrone C
|
| Molecular Formula | C11H12O5 | |
| IUPAC Name* |
4,6,8-trihydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
Cc1c(O)cc2c(c1O)C(=O)OC(C)C2O
|
|
| InChI |
InChI=1S/C11H12O5/c1-4-7(12)3-6-8(9(4)13)11(15)16-5(2)10(6)14/h3,5,10,12-14H,1-2H3/t5-,10-/m0/s1
|
|
| InChIKey |
HJNAWPQQYUNASP-RRAGMBSWSA-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: | 224.21 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.58 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.004 | MDCK Permeability: | 0.00000856 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.036 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.39 | Plasma Protein Binding (PPB): | 87.74% |
| Volume Distribution (VD): | 0.719 | Fu: | 12.66% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.53 | CYP1A2-substrate: | 0.877 |
| CYP2C19-inhibitor: | 0.042 | CYP2C19-substrate: | 0.205 |
| CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.581 |
| CYP2D6-inhibitor: | 0.138 | CYP2D6-substrate: | 0.256 |
| CYP3A4-inhibitor: | 0.053 | CYP3A4-substrate: | 0.186 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.314 | Half-life (T1/2): | 0.822 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.099 |
| Drug-inuced Liver Injury (DILI): | 0.7 | AMES Toxicity: | 0.11 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.16 |
| Skin Sensitization: | 0.371 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.551 |
| Respiratory Toxicity: | 0.237 |
——————————————————————————————————————————
*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 | ||
| ENC002497 |  |
0.647 | D07MGA |  |
0.256 | ||
| ENC005906 |  |
0.647 | D07AHW |  |
0.237 | ||
| ENC002496 |  |
0.647 | D0S0LZ |  |
0.223 | ||
| ENC005556 |  |
0.579 | D0R6BI |  |
0.217 | ||
| ENC002669 |  |
0.574 | D0Y7PG |  |
0.215 | ||
| ENC004363 |  |
0.556 | D0N0OU |  |
0.214 | ||
| ENC004992 |  |
0.525 | D0K8KX |  |
0.214 | ||
| ENC004880 |  |
0.519 | D0R9WP |  |
0.212 | ||
| ENC004881 |  |
0.519 | D03KXY |  |
0.208 | ||
| ENC003225 |  |
0.519 | D0AZ8C |  |
0.207 | ||