NPs Basic Information
|
Name |
globosumone C
|
| Molecular Formula | C13H16O7 | |
| IUPAC Name* |
[(3S,4S)-3,4-dihydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
CC1=CC(=CC(=C1C(=O)OCC(=O)[C@H]([C@H](C)O)O)O)O
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|
| InChI |
InChI=1S/C13H16O7/c1-6-3-8(15)4-9(16)11(6)13(19)20-5-10(17)12(18)7(2)14/h3-4,7,12,14-16,18H,5H2,1-2H3/t7-,12-/m0/s1
|
|
| InChIKey |
QKZBVIRYEJQQDG-MADCSZMMSA-N
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|
| Synonyms |
globosumone C; CHEBI:68707; CHEMBL507850; 2'-oxo-3'R,4'S-dihydroxypentyl orsellinate; Q27137128; (3S,4S)-3,4-dihydroxy-2-oxopentyl 2,4-dihydroxy-6-methylbenzoate
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|
| CAS | NA | |
| PubChem CID | 44583956 | |
| ChEMBL ID | CHEMBL507850 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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: | 284.26 | ALogp: | 0.9 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 124.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.573 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.325 | MDCK Permeability: | 0.00000530 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.962 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.299 |
| 30% Bioavailability (F30%): | 0.043 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.424 | Plasma Protein Binding (PPB): | 77.86% |
| Volume Distribution (VD): | 0.659 | Fu: | 27.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.486 | CYP1A2-substrate: | 0.09 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.753 |
| CYP2D6-inhibitor: | 0.048 | CYP2D6-substrate: | 0.218 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.106 |
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ADMET: Excretion
| Clearance (CL): | 14.272 | Half-life (T1/2): | 0.947 |
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ADMET: Toxicity
| hERG Blockers: | 0.08 | Human Hepatotoxicity (H-HT): | 0.075 |
| Drug-inuced Liver Injury (DILI): | 0.3 | AMES Toxicity: | 0.117 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.203 | Carcinogencity: | 0.023 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.231 |
| Respiratory Toxicity: | 0.065 |
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*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 | ||
| ENC002155 |  |
0.700 | D02UFG |  |
0.296 | ||
| ENC004206 |  |
0.591 | D0I3RO |  |
0.264 | ||
| ENC002928 |  |
0.590 | D0I8FI |  |
0.260 | ||
| ENC005228 |  |
0.590 | D0M8RC |  |
0.253 | ||
| ENC004205 |  |
0.563 | D0Q4TK |  |
0.253 | ||
| ENC000729 |  |
0.536 | D08HUC |  |
0.244 | ||
| ENC003332 |  |
0.516 | D0U0OT |  |
0.243 | ||
| ENC005901 |  |
0.514 | D04XEG |  |
0.242 | ||
| ENC005900 |  |
0.483 | D0Y6KO |  |
0.241 | ||
| ENC000674 |  |
0.482 | D08HVR |  |
0.236 | ||