NPs Basic Information
|
Name |
Rubralide C
|
| Molecular Formula | C10H10O5 | |
| IUPAC Name* |
(3R)-4,6-dihydroxy-3-methoxy-5-methyl-3H-2-benzofuran-1-one
|
|
| SMILES |
CC1=C(C=C2C(=C1O)[C@@H](OC2=O)OC)O
|
|
| InChI |
InChI=1S/C10H10O5/c1-4-6(11)3-5-7(8(4)12)10(14-2)15-9(5)13/h3,10-12H,1-2H3/t10-/m1/s1
|
|
| InChIKey |
MEQAIIPMRAUIPD-SNVBAGLBSA-N
|
|
| Synonyms |
Rubralide C
|
|
| CAS | NA | |
| PubChem CID | 102516031 | |
| 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: | 210.18 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.69 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.988 | MDCK Permeability: | 0.00001180 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.034 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.011 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.015 | Plasma Protein Binding (PPB): | 95.48% |
| Volume Distribution (VD): | 0.638 | Fu: | 11.00% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.903 | CYP1A2-substrate: | 0.904 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.092 |
| CYP2C9-inhibitor: | 0.247 | CYP2C9-substrate: | 0.535 |
| CYP2D6-inhibitor: | 0.233 | CYP2D6-substrate: | 0.251 |
| CYP3A4-inhibitor: | 0.065 | CYP3A4-substrate: | 0.12 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 13.947 | Half-life (T1/2): | 0.888 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.174 |
| Drug-inuced Liver Injury (DILI): | 0.958 | AMES Toxicity: | 0.355 |
| Rat Oral Acute Toxicity: | 0.623 | Maximum Recommended Daily Dose: | 0.33 |
| Skin Sensitization: | 0.698 | Carcinogencity: | 0.648 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.865 |
| Respiratory Toxicity: | 0.381 |
——————————————————————————————————————————
*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 | ||
| ENC003702 |  |
0.547 | D07MGA |  |
0.263 | ||
| ENC004367 |  |
0.518 | D06GCK |  |
0.239 | ||
| ENC005912 |  |
0.518 | D0J4IX |  |
0.229 | ||
| ENC005911 |  |
0.518 | D07AHW |  |
0.224 | ||
| ENC004991 |  |
0.464 | D0N0OU |  |
0.222 | ||
| ENC002496 |  |
0.464 | D0Y7PG |  |
0.221 | ||
| ENC002497 |  |
0.464 | D0S5CH |  |
0.214 | ||
| ENC005906 |  |
0.464 | D0H6QU |  |
0.213 | ||
| ENC002799 |  |
0.407 | D0U0OT |  |
0.212 | ||
| ENC005553 |  |
0.407 | D0FA2O |  |
0.208 | ||