NPs Basic Information
|
Name |
Geoxantether A
|
| Molecular Formula | C17H18O2 | |
| IUPAC Name* |
4-(methoxymethyl)-2,7-dimethyl-9H-xanthene
|
|
| SMILES |
CC1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3COC)C
|
|
| InChI |
InChI=1S/C17H18O2/c1-11-4-5-16-13(6-11)9-14-7-12(2)8-15(10-18-3)17(14)19-16/h4-8H,9-10H2,1-3H3
|
|
| InChIKey |
MRBIRZRJWWGIGH-UHFFFAOYSA-N
|
|
| Synonyms |
Geoxantether A
|
|
| CAS | NA | |
| PubChem CID | 139586200 | |
| ChEMBL ID | NA |
*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: | 254.32 | ALogp: | 3.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 18.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.657 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.897 | MDCK Permeability: | 0.00002400 |
| Pgp-inhibitor: | 0.898 | Pgp-substrate: | 0.175 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.026 |
| 30% Bioavailability (F30%): | 0.432 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.653 | Plasma Protein Binding (PPB): | 97.09% |
| Volume Distribution (VD): | 0.628 | Fu: | 2.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.465 | CYP1A2-substrate: | 0.846 |
| CYP2C19-inhibitor: | 0.775 | CYP2C19-substrate: | 0.779 |
| CYP2C9-inhibitor: | 0.356 | CYP2C9-substrate: | 0.463 |
| CYP2D6-inhibitor: | 0.089 | CYP2D6-substrate: | 0.913 |
| CYP3A4-inhibitor: | 0.234 | CYP3A4-substrate: | 0.827 |
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ADMET: Excretion
| Clearance (CL): | 9.192 | Half-life (T1/2): | 0.267 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.161 |
| Drug-inuced Liver Injury (DILI): | 0.436 | AMES Toxicity: | 0.285 |
| Rat Oral Acute Toxicity: | 0.129 | Maximum Recommended Daily Dose: | 0.89 |
| Skin Sensitization: | 0.864 | Carcinogencity: | 0.693 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.825 |
| Respiratory Toxicity: | 0.165 |
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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 | ||
| ENC003793 |  |
0.617 | D0S5CH |  |
0.269 | ||
| ENC004017 |  |
0.362 | D04YMH |  |
0.253 | ||
| ENC006146 |  |
0.348 | D07MGA |  |
0.250 | ||
| ENC001921 |  |
0.347 | D0W8WB |  |
0.245 | ||
| ENC000877 |  |
0.347 | D05YBZ |  |
0.241 | ||
| ENC004016 |  |
0.347 | D06GIP |  |
0.239 | ||
| ENC004018 |  |
0.347 | D04UTT |  |
0.234 | ||
| ENC006147 |  |
0.333 | D0FA2O |  |
0.232 | ||
| ENC000498 |  |
0.328 | D06GCK |  |
0.230 | ||
| ENC004019 |  |
0.327 | D0T1WN |  |
0.229 | ||