NPs Basic Information
|
Name |
Incarxanthone C
|
| Molecular Formula | C15H14O8 | |
| IUPAC Name* |
methyl (1R,2S,4S)-1,2,4,8-tetrahydroxy-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
|
|
| SMILES |
COC(=O)[C@@]1([C@H](C[C@@H](C2=C1C(=O)C3=C(C=CC=C3O2)O)O)O)O
|
|
| InChI |
InChI=1S/C15H14O8/c1-22-14(20)15(21)9(18)5-7(17)13-11(15)12(19)10-6(16)3-2-4-8(10)23-13/h2-4,7,9,16-18,21H,5H2,1H3/t7-,9-,15-/m0/s1
|
|
| InChIKey |
FRURYSVSQBBMCQ-UHCFIKNESA-N
|
|
| Synonyms |
Incarxanthone C; CHEMBL4780818
|
|
| CAS | NA | |
| PubChem CID | 156580925 | |
| ChEMBL ID | CHEMBL4780818 |
*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: | 322.27 | ALogp: | 0.0 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 134.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.542 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.625 | MDCK Permeability: | 0.00002760 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.818 |
| Human Intestinal Absorption (HIA): | 0.56 | 20% Bioavailability (F20%): | 0.086 |
| 30% Bioavailability (F30%): | 0.908 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.767 | Plasma Protein Binding (PPB): | 65.46% |
| Volume Distribution (VD): | 1.274 | Fu: | 44.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.798 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.351 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.52 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.171 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.274 |
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ADMET: Excretion
| Clearance (CL): | 1.807 | Half-life (T1/2): | 0.588 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.47 |
| Drug-inuced Liver Injury (DILI): | 0.746 | AMES Toxicity: | 0.605 |
| Rat Oral Acute Toxicity: | 0.298 | Maximum Recommended Daily Dose: | 0.473 |
| Skin Sensitization: | 0.117 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.037 |
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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 | ||
| ENC004285 |  |
0.653 | D08NQZ |  |
0.281 | ||
| ENC002954 |  |
0.628 | D0H1AR |  |
0.270 | ||
| ENC004284 |  |
0.628 | D0S0LZ |  |
0.270 | ||
| ENC002349 |  |
0.627 | D0J2NK |  |
0.265 | ||
| ENC004884 |  |
0.627 | D01XWG |  |
0.260 | ||
| ENC004138 |  |
0.610 | D0K8KX |  |
0.258 | ||
| ENC004287 |  |
0.481 | D0C9XJ |  |
0.254 | ||
| ENC002671 |  |
0.446 | D07VLY |  |
0.254 | ||
| ENC004823 |  |
0.429 | D01XDL |  |
0.250 | ||
| ENC002284 |  |
0.429 | D0R9WP |  |
0.248 | ||