NPs Basic Information
|
Name |
Incarxanthone B
|
| Molecular Formula | C15H14O7S | |
| IUPAC Name* |
methyl (1R,2R,3R)-1,2,8-trihydroxy-9-oxo-3-sulfanyl-3,4-dihydro-2H-xanthene-1-carboxylate
|
|
| SMILES |
COC(=O)[C@@]1([C@H]([C@@H](CC2=C1C(=O)C3=C(C=CC=C3O2)O)S)O)O
|
|
| InChI |
InChI=1S/C15H14O7S/c1-21-14(19)15(20)11-8(5-9(23)13(15)18)22-7-4-2-3-6(16)10(7)12(11)17/h2-4,9,13,16,18,20,23H,5H2,1H3/t9-,13+,15-/m1/s1
|
|
| InChIKey |
MEJFVCYHOZYGOX-ZDBHGNHJSA-N
|
|
| Synonyms |
Incarxanthone B; CHEMBL4781464
|
|
| CAS | NA | |
| PubChem CID | 156580924 | |
| ChEMBL ID | CHEMBL4781464 |
*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: | 338.3 | ALogp: | 1.1 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 114.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.441 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.436 | MDCK Permeability: | 0.00000408 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.565 |
| Human Intestinal Absorption (HIA): | 0.086 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.642 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.209 | Plasma Protein Binding (PPB): | 96.91% |
| Volume Distribution (VD): | 1 | Fu: | 5.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.182 | CYP1A2-substrate: | 0.913 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.24 |
| CYP2C9-inhibitor: | 0.053 | CYP2C9-substrate: | 0.394 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.188 |
| CYP3A4-inhibitor: | 0.09 | CYP3A4-substrate: | 0.254 |
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ADMET: Excretion
| Clearance (CL): | 3.241 | Half-life (T1/2): | 0.812 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.889 |
| Drug-inuced Liver Injury (DILI): | 0.978 | AMES Toxicity: | 0.827 |
| Rat Oral Acute Toxicity: | 0.26 | Maximum Recommended Daily Dose: | 0.143 |
| Skin Sensitization: | 0.264 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.042 |
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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 | ||
| ENC002954 |  |
0.789 | D0S0LZ |  |
0.259 | ||
| ENC004284 |  |
0.789 | D0H1AR |  |
0.259 | ||
| ENC004286 |  |
0.653 | D08NQZ |  |
0.259 | ||
| ENC002349 |  |
0.627 | D07MGA |  |
0.255 | ||
| ENC004884 |  |
0.627 | D0J2NK |  |
0.254 | ||
| ENC004138 |  |
0.610 | D0K8KX |  |
0.245 | ||
| ENC004287 |  |
0.579 | D01XWG |  |
0.241 | ||
| ENC002671 |  |
0.466 | D02NSF |  |
0.240 | ||
| ENC004290 |  |
0.448 | D08QJS |  |
0.236 | ||
| ENC004886 |  |
0.429 | D07VLY |  |
0.235 | ||