NPs Basic Information
|
Name |
xylariaone B2
|
| Molecular Formula | C18H14O5 | |
| IUPAC Name* |
2-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-phenylcyclopent-4-ene-1,3-dione
|
|
| SMILES |
COC1=C(c2ccc(O)cc2)C(=O)C(O)(c2ccccc2)C1=O
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|
| InChI |
InChI=1S/C18H14O5/c1-23-15-14(11-7-9-13(19)10-8-11)16(20)18(22,17(15)21)12-5-3-2-4-6-12/h2-10,19,22H,1H3/t18-/m0/s1
|
|
| InChIKey |
KYLFQNRDVCGHCF-SFHVURJKSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 310.3 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.851 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.662 | MDCK Permeability: | 0.00002040 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.259 | Plasma Protein Binding (PPB): | 92.13% |
| Volume Distribution (VD): | 0.695 | Fu: | 1.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.886 | CYP1A2-substrate: | 0.239 |
| CYP2C19-inhibitor: | 0.921 | CYP2C19-substrate: | 0.818 |
| CYP2C9-inhibitor: | 0.694 | CYP2C9-substrate: | 0.194 |
| CYP2D6-inhibitor: | 0.377 | CYP2D6-substrate: | 0.048 |
| CYP3A4-inhibitor: | 0.698 | CYP3A4-substrate: | 0.92 |
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ADMET: Excretion
| Clearance (CL): | 0.564 | Half-life (T1/2): | 0.406 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.187 |
| Drug-inuced Liver Injury (DILI): | 0.983 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.103 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.1 | Carcinogencity: | 0.074 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
 |
D0H6TP |  |
0.403 | ||||
|
D05VLS |  |
0.400 | ||||
|
D06ZPS |  |
0.389 | ||||
|
D09WKB |  |
0.372 | ||||
|
D0Y7EM |  |
0.358 | ||||
|
D0L6DA |  |
0.355 | ||||
|
D0E4DW |  |
0.352 | ||||
|
D06TJJ |  |
0.347 | ||||
|
D06LHG |  |
0.341 | ||||
|
D0J5YC |  |
0.340 | ||||