NPs Basic Information
|
Name |
Xylaranol B
|
| Molecular Formula | C15H28O3 | |
| IUPAC Name* |
2-[(3R,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol
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|
| SMILES |
C[C@@H]1CC[C@H]2[C@@H]1C[C@H](CC[C@@]2(C)O)C(C)(CO)O
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|
| InChI |
InChI=1S/C15H28O3/c1-10-4-5-13-12(10)8-11(15(3,18)9-16)6-7-14(13,2)17/h10-13,16-18H,4-9H2,1-3H3/t10-,11+,12-,13+,14-,15?/m1/s1
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|
| InChIKey |
ZMKAVJLNYHOIQP-WQFUOLRDSA-N
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|
| Synonyms |
Xylaranol B
|
|
| CAS | NA | |
| PubChem CID | 46217966 | |
| ChEMBL ID | NA |
*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: | 256.38 | ALogp: | 1.8 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.711 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.478 | MDCK Permeability: | 0.00001810 |
| Pgp-inhibitor: | 0.034 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.115 |
| 30% Bioavailability (F30%): | 0.053 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.437 | Plasma Protein Binding (PPB): | 87.89% |
| Volume Distribution (VD): | 1.005 | Fu: | 8.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.281 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.858 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.184 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.155 |
| CYP3A4-inhibitor: | 0.049 | CYP3A4-substrate: | 0.347 |
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ADMET: Excretion
| Clearance (CL): | 7.851 | Half-life (T1/2): | 0.658 |
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ADMET: Toxicity
| hERG Blockers: | 0.075 | Human Hepatotoxicity (H-HT): | 0.197 |
| Drug-inuced Liver Injury (DILI): | 0.292 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.794 | Carcinogencity: | 0.097 |
| Eye Corrosion: | 0.128 | Eye Irritation: | 0.968 |
| Respiratory Toxicity: | 0.119 |
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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 | ||
| ENC004727 |  |
1.000 | D07QKN |  |
0.356 | ||
| ENC004728 |  |
1.000 | D0N6FH |  |
0.284 | ||
| ENC003658 |  |
0.661 | D0S3WH |  |
0.268 | ||
| ENC003599 |  |
0.661 | D0Y5ZA |  |
0.264 | ||
| ENC003786 |  |
0.661 | D08PIQ |  |
0.260 | ||
| ENC003624 |  |
0.621 | D00VZZ |  |
0.258 | ||
| ENC004726 |  |
0.581 | D0SC8F |  |
0.256 | ||
| ENC004724 |  |
0.581 | D0U3GL |  |
0.253 | ||
| ENC004723 |  |
0.556 | D0Q6NZ |  |
0.253 | ||
| ENC004725 |  |
0.556 | D0KR5B |  |
0.253 | ||