NPs Basic Information
|
Name |
Incarxanthone A
|
| Molecular Formula | C16H16O8 | |
| IUPAC Name* |
methyl (1R,2R,3R)-1,2,8-trihydroxy-3-methoxy-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
|
|
| SMILES |
CO[C@@H]1CC2=C(C(=O)C3=C(C=CC=C3O2)O)[C@@]([C@@H]1O)(C(=O)OC)O
|
|
| InChI |
InChI=1S/C16H16O8/c1-22-10-6-9-12(16(21,14(10)19)15(20)23-2)13(18)11-7(17)4-3-5-8(11)24-9/h3-5,10,14,17,19,21H,6H2,1-2H3/t10-,14-,16-/m1/s1
|
|
| InChIKey |
DKCFLWCWQILBFZ-QSGSBWRWSA-N
|
|
| Synonyms |
Incarxanthone A; CHEMBL4764948
|
|
| CAS | NA | |
| PubChem CID | 156580923 | |
| ChEMBL ID | CHEMBL4764948 |
*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: | 336.29 | ALogp: | 0.7 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 123.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.664 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.24 | MDCK Permeability: | 0.00001690 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.47 |
| Human Intestinal Absorption (HIA): | 0.053 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.329 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.699 | Plasma Protein Binding (PPB): | 73.93% |
| Volume Distribution (VD): | 0.962 | Fu: | 27.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.941 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.669 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.17 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.177 |
| CYP3A4-inhibitor: | 0.067 | CYP3A4-substrate: | 0.359 |
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ADMET: Excretion
| Clearance (CL): | 2.968 | Half-life (T1/2): | 0.786 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.859 |
| Drug-inuced Liver Injury (DILI): | 0.965 | AMES Toxicity: | 0.79 |
| Rat Oral Acute Toxicity: | 0.209 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.366 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.028 |
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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 | ||
 |
D0S0LZ |  |
0.263 | ||||
|
D0H1AR |  |
0.263 | ||||
|
D08NQZ |  |
0.263 | ||||
|
D0J2NK |  |
0.258 | ||||
|
D01XWG |  |
0.254 | ||||
|
D06GCK |  |
0.252 | ||||
|
D0C9XJ |  |
0.248 | ||||
|
D07VLY |  |
0.248 | ||||
|
D07MGA |  |
0.248 | ||||
|
D06TQZ |  |
0.239 | ||||