NPs Basic Information
|
Name |
Geoxantether B
|
| Molecular Formula | C24H24O3 | |
| IUPAC Name* |
2-[(2,7-dimethyl-9H-xanthen-4-yl)methoxymethyl]-4-methylphenol
|
|
| SMILES |
CC1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3COCC4=C(C=CC(=C4)C)O)C
|
|
| InChI |
InChI=1S/C24H24O3/c1-15-4-6-22(25)20(9-15)13-26-14-21-11-17(3)10-19-12-18-8-16(2)5-7-23(18)27-24(19)21/h4-11,25H,12-14H2,1-3H3
|
|
| InChIKey |
NFLXOLFVSCCVDT-UHFFFAOYSA-N
|
|
| Synonyms |
Geoxantether B
|
|
| CAS | NA | |
| PubChem CID | 139588421 | |
| 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: | 360.4 | ALogp: | 5.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.495 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.294 | MDCK Permeability: | 0.00002060 |
| Pgp-inhibitor: | 0.911 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.537 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.115 | Plasma Protein Binding (PPB): | 100.15% |
| Volume Distribution (VD): | 0.514 | Fu: | 1.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.161 | CYP1A2-substrate: | 0.907 |
| CYP2C19-inhibitor: | 0.825 | CYP2C19-substrate: | 0.252 |
| CYP2C9-inhibitor: | 0.41 | CYP2C9-substrate: | 0.149 |
| CYP2D6-inhibitor: | 0.144 | CYP2D6-substrate: | 0.928 |
| CYP3A4-inhibitor: | 0.201 | CYP3A4-substrate: | 0.854 |
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ADMET: Excretion
| Clearance (CL): | 8.968 | Half-life (T1/2): | 0.456 |
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ADMET: Toxicity
| hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.129 |
| Drug-inuced Liver Injury (DILI): | 0.297 | AMES Toxicity: | 0.305 |
| Rat Oral Acute Toxicity: | 0.136 | Maximum Recommended Daily Dose: | 0.938 |
| Skin Sensitization: | 0.93 | Carcinogencity: | 0.611 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.915 |
| Respiratory Toxicity: | 0.096 |
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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 | ||
| ENC003683 |  |
0.617 | D03DJL |  |
0.272 | ||
| ENC004017 |  |
0.336 | D00NJL |  |
0.270 | ||
| ENC004018 |  |
0.325 | D0BZ7W |  |
0.265 | ||
| ENC000877 |  |
0.325 | D04NQI |  |
0.265 | ||
| ENC004016 |  |
0.325 | D0AZ8C |  |
0.259 | ||
| ENC001921 |  |
0.325 | D05HSC |  |
0.250 | ||
| ENC006146 |  |
0.324 | D02FCQ |  |
0.248 | ||
| ENC006147 |  |
0.313 | D0Y7PG |  |
0.248 | ||
| ENC004019 |  |
0.308 | D04YMH |  |
0.245 | ||
| ENC002740 |  |
0.308 | D06XZW |  |
0.244 | ||