NPs Basic Information
|
Name |
Incarxanthone E
|
| Molecular Formula | C16H16O8 | |
| IUPAC Name* |
methyl 3-[5-hydroxy-3-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4-oxochromen-2-yl]propanoate
|
|
| SMILES |
COC(=O)CCC1=C(C(=O)C2=C(C=CC=C2O1)O)[C@@H](C(=O)OC)O
|
|
| InChI |
InChI=1S/C16H16O8/c1-22-11(18)7-6-10-13(15(20)16(21)23-2)14(19)12-8(17)4-3-5-9(12)24-10/h3-5,15,17,20H,6-7H2,1-2H3/t15-/m0/s1
|
|
| InChIKey |
KQUQXMXRXNOYRZ-HNNXBMFYSA-N
|
|
| Synonyms |
Incarxanthone E; CHEMBL4740727
|
|
| CAS | NA | |
| PubChem CID | 156580927 | |
| ChEMBL ID | CHEMBL4740727 |
*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: | 1.1 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.781 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.948 | MDCK Permeability: | 0.00003430 |
| Pgp-inhibitor: | 0.037 | Pgp-substrate: | 0.145 |
| Human Intestinal Absorption (HIA): | 0.11 | 20% Bioavailability (F20%): | 0.036 |
| 30% Bioavailability (F30%): | 0.789 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.268 | Plasma Protein Binding (PPB): | 88.43% |
| Volume Distribution (VD): | 0.561 | Fu: | 9.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.691 | CYP1A2-substrate: | 0.961 |
| CYP2C19-inhibitor: | 0.077 | CYP2C19-substrate: | 0.193 |
| CYP2C9-inhibitor: | 0.505 | CYP2C9-substrate: | 0.421 |
| CYP2D6-inhibitor: | 0.129 | CYP2D6-substrate: | 0.222 |
| CYP3A4-inhibitor: | 0.255 | CYP3A4-substrate: | 0.283 |
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ADMET: Excretion
| Clearance (CL): | 6.277 | Half-life (T1/2): | 0.716 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.836 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.671 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.076 |
| Skin Sensitization: | 0.559 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.126 |
| Respiratory Toxicity: | 0.385 |
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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 |  |
0.429 | D03XTC |  |
0.281 | ||
| ENC004284 |  |
0.429 | D0U0OT |  |
0.280 | ||
| ENC002284 |  |
0.414 | D0G7IY |  |
0.280 | ||
| ENC004886 |  |
0.414 | D06NSS |  |
0.280 | ||
| ENC004138 |  |
0.411 | D0E3OF |  |
0.262 | ||
| ENC004823 |  |
0.411 | D09ELP |  |
0.259 | ||
| ENC002283 |  |
0.407 | D04OSE |  |
0.257 | ||
| ENC004885 |  |
0.407 | D05HFY |  |
0.257 | ||
| ENC004884 |  |
0.404 | D06GCK |  |
0.252 | ||
| ENC002349 |  |
0.404 | D0A1DH |  |
0.250 | ||