NPs Basic Information
|
Name |
Austradixanthone
|
| Molecular Formula | C30H22O13 | |
| IUPAC Name* |
5-[3,8-dihydroxy-6-(hydroxymethyl)-1-methyl-9-oxoxanthen-4-yl]oxy-2,3,4,6-tetrahydroxy-1-methoxy-8-methylxanthen-9-one
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| SMILES |
CC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)CO)O)OC4=C(C=C(C5=C4OC6=C(C5=O)C(=C(C(=C6O)O)O)OC)C)O)O
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| InChI |
InChI=1S/C30H22O13/c1-9-4-13(33)25(29-16(9)20(35)18-12(32)6-11(8-31)7-15(18)41-29)42-26-14(34)5-10(2)17-21(36)19-27(40-3)23(38)22(37)24(39)28(19)43-30(17)26/h4-7,31-34,37-39H,8H2,1-3H3
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| InChIKey |
BPTCPKOWYXWSTG-UHFFFAOYSA-N
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| Synonyms |
Austradixanthone; CHEMBL4522416; J3.547.658J; 4-[3,8-Dihydroxy-6-(hydroxymethyl)-1-methyl-9-oxo-9H-xanthene-4-yloxy]-3,5,6,7-tetrahydroxy-8-methoxy-1-methyl-9H-xanthene-9-one
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|
| CAS | NA | |
| PubChem CID | 132519905 | |
| ChEMBL ID | CHEMBL4522416 |
*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: | 590.5 | ALogp: | 3.8 |
| HBD: | 7 | HBA: | 13 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 213.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 43 | QED Weighted: | 0.108 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.453 | MDCK Permeability: | 0.00000957 |
| Pgp-inhibitor: | 0.828 | Pgp-substrate: | 0.077 |
| Human Intestinal Absorption (HIA): | 0.889 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.046 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 85.53% |
| Volume Distribution (VD): | 0.465 | Fu: | 41.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.205 | CYP1A2-substrate: | 0.567 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.046 |
| CYP2C9-inhibitor: | 0.576 | CYP2C9-substrate: | 0.186 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.134 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.047 |
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ADMET: Excretion
| Clearance (CL): | 1.843 | Half-life (T1/2): | 0.885 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.035 |
| Drug-inuced Liver Injury (DILI): | 0.991 | AMES Toxicity: | 0.202 |
| Rat Oral Acute Toxicity: | 0.475 | Maximum Recommended Daily Dose: | 0.905 |
| Skin Sensitization: | 0.92 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.896 |
| Respiratory Toxicity: | 0.021 |
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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 | ||
| ENC004390 |  |
0.436 | D0K8KX |  |
0.301 | ||
| ENC005645 |  |
0.435 | D06GCK |  |
0.274 | ||
| ENC002867 |  |
0.410 | D04AIT |  |
0.259 | ||
| ENC005647 |  |
0.403 | D0G4KG |  |
0.232 | ||
| ENC005112 |  |
0.399 | D0AZ8C |  |
0.222 | ||
| ENC002018 |  |
0.390 | D0FX2Q |  |
0.220 | ||
| ENC000912 |  |
0.386 | D03RTK |  |
0.213 | ||
| ENC000922 |  |
0.386 | D0TC7C |  |
0.208 | ||
| ENC003507 |  |
0.386 | D0WY9N |  |
0.206 | ||
| ENC001765 |  |
0.382 | D0FA2O |  |
0.206 | ||