NPs Basic Information
|
Name |
xylariterpenoid A
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
6-(3,4-dihydroxy-4-methylpentyl)-4,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
|
|
| SMILES |
CC1=CC(=O)C2CC1C2(C)CCC(O)C(C)(C)O
|
|
| InChI |
InChI=1S/C15H24O3/c1-9-7-12(16)11-8-10(9)15(11,4)6-5-13(17)14(2,3)18/h7,10-11,13,17-18H,5-6,8H2,1-4H3/t10-,11+,13?,15-/m0/s1
|
|
| InChIKey |
UTXDMBBVDKOCOR-AXUDZLLCSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 252.35 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.809 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.603 | MDCK Permeability: | 0.00001730 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.053 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.824 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.971 | Plasma Protein Binding (PPB): | 60.38% |
| Volume Distribution (VD): | 0.988 | Fu: | 29.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.11 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.796 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.438 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.311 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.248 |
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ADMET: Excretion
| Clearance (CL): | 7.428 | Half-life (T1/2): | 0.681 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.196 |
| Drug-inuced Liver Injury (DILI): | 0.09 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.26 | Maximum Recommended Daily Dose: | 0.092 |
| Skin Sensitization: | 0.095 | Carcinogencity: | 0.115 |
| Eye Corrosion: | 0.033 | Eye Irritation: | 0.133 |
| Respiratory Toxicity: | 0.681 |
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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 | ||
| ENC001898 |  |
0.462 | D02ZGI |  |
0.265 | ||
| ENC003123 |  |
0.345 | D0T2PL |  |
0.217 | ||
| ENC003124 |  |
0.345 | D02VPX |  |
0.210 | ||
| ENC003948 |  |
0.338 | D05BTM |  |
0.206 | ||
| ENC004078 |  |
0.338 | D05SHK |  |
0.202 | ||
| ENC005046 |  |
0.309 | D0L7AS |  |
0.198 | ||
| ENC004488 |  |
0.306 | D07QKN |  |
0.197 | ||
| ENC004489 |  |
0.297 | D0K5CB |  |
0.195 | ||
| ENC004619 |  |
0.296 | D0SS4P |  |
0.195 | ||
| ENC005044 |  |
0.295 | D02ZJI |  |
0.195 | ||