NPs Basic Information
|
Name |
globosumone B
|
| Molecular Formula | C13H16O6 | |
| IUPAC Name* |
[(4S)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
CC1=CC(=CC(=C1C(=O)OCC(=O)C[C@H](C)O)O)O
|
|
| InChI |
InChI=1S/C13H16O6/c1-7-3-9(15)5-11(17)12(7)13(18)19-6-10(16)4-8(2)14/h3,5,8,14-15,17H,4,6H2,1-2H3/t8-/m0/s1
|
|
| InChIKey |
XPROBYNUZWGFGY-QMMMGPOBSA-N
|
|
| Synonyms |
globosumone B; CHEBI:68706; CHEMBL451453; 2'-oxo-4'S-hydroxypentyl orsellinate; Q27137127; (4S)-4-hydroxy-2-oxopentyl 2,4-dihydroxy-6-methylbenzoate; [(4S)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate
|
|
| CAS | NA | |
| PubChem CID | 11482553 | |
| ChEMBL ID | CHEMBL451453 |
*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: | 268.26 | ALogp: | 1.4 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.696 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.867 | MDCK Permeability: | 0.00001150 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.902 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.112 |
| 30% Bioavailability (F30%): | 0.084 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.158 | Plasma Protein Binding (PPB): | 65.91% |
| Volume Distribution (VD): | 0.816 | Fu: | 35.50% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.784 | CYP1A2-substrate: | 0.129 |
| CYP2C19-inhibitor: | 0.112 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.182 | CYP2C9-substrate: | 0.847 |
| CYP2D6-inhibitor: | 0.121 | CYP2D6-substrate: | 0.207 |
| CYP3A4-inhibitor: | 0.164 | CYP3A4-substrate: | 0.16 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 14.409 | Half-life (T1/2): | 0.946 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.106 |
| Drug-inuced Liver Injury (DILI): | 0.591 | AMES Toxicity: | 0.158 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.664 |
| Skin Sensitization: | 0.761 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.231 | Eye Irritation: | 0.927 |
| Respiratory Toxicity: | 0.834 |
——————————————————————————————————————————
*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 | ||
| ENC002653 |  |
0.700 | D02UFG |  |
0.286 | ||
| ENC004206 |  |
0.635 | D0Y6KO |  |
0.263 | ||
| ENC002928 |  |
0.610 | D0M8RC |  |
0.260 | ||
| ENC005228 |  |
0.610 | D0J1VY |  |
0.256 | ||
| ENC004205 |  |
0.607 | D0YF3X |  |
0.253 | ||
| ENC000729 |  |
0.556 | D0I8FI |  |
0.250 | ||
| ENC003332 |  |
0.532 | D0U0OT |  |
0.250 | ||
| ENC000674 |  |
0.500 | D0I5HV |  |
0.247 | ||
| ENC005900 |  |
0.500 | D08HVR |  |
0.243 | ||
| ENC005901 |  |
0.486 | D0I3RO |  |
0.236 | ||