NPs Basic Information
|
Name |
expansol D
|
| Molecular Formula | C30H36O4 | |
| IUPAC Name* |
3-[3-hydroxy-4-[[3-hydroxy-4-(6-methylhept-2-en-2-yl)phenyl]methyl]-5-methylphenoxy]-2,5-dimethylphenol
|
|
| SMILES |
CC(=CCCC(C)C)c1ccc(Cc2c(C)cc(Oc3cc(C)cc(O)c3C)cc2O)cc1O
|
|
| InChI |
InChI=1S/C30H36O4/c1-18(2)8-7-9-20(4)25-11-10-23(16-28(25)32)15-26-21(5)14-24(17-29(26)33)34-30-13-19(3)12-27(31)22(30)6/h9-14,16-18,31-33H,7-8,15H2,1-6H3/b20-9+
|
|
| InChIKey |
LVEOCRPOIKPCHL-AWQFTUOYSA-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: | 460.61 | ALogp: | 8.0 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 34 | QED Weighted: | 0.306 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.612 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 0.951 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.046 | Plasma Protein Binding (PPB): | 100.82% |
| Volume Distribution (VD): | 0.69 | Fu: | 0.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.285 | CYP1A2-substrate: | 0.896 |
| CYP2C19-inhibitor: | 0.892 | CYP2C19-substrate: | 0.096 |
| CYP2C9-inhibitor: | 0.413 | CYP2C9-substrate: | 0.967 |
| CYP2D6-inhibitor: | 0.688 | CYP2D6-substrate: | 0.927 |
| CYP3A4-inhibitor: | 0.197 | CYP3A4-substrate: | 0.769 |
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ADMET: Excretion
| Clearance (CL): | 10.073 | Half-life (T1/2): | 0.309 |
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ADMET: Toxicity
| hERG Blockers: | 0.306 | Human Hepatotoxicity (H-HT): | 0.104 |
| Drug-inuced Liver Injury (DILI): | 0.092 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.173 | Maximum Recommended Daily Dose: | 0.96 |
| Skin Sensitization: | 0.957 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.937 |
| Respiratory Toxicity: | 0.695 |
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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 | ||
| ENC002786 |  |
0.433 | D0U3YB |  |
0.297 | ||
| ENC003301 |  |
0.406 | D0J7RK |  |
0.270 | ||
| ENC003917 |  |
0.399 | D00FSV |  |
0.260 | ||
| ENC002964 |  |
0.391 | D0O6KE |  |
0.252 | ||
| ENC002965 |  |
0.384 | D09ZXR |  |
0.251 | ||
| ENC003748 |  |
0.380 | D04AIT |  |
0.248 | ||
| ENC003921 |  |
0.374 | D07TWN |  |
0.243 | ||
| ENC004163 |  |
0.374 | D04XEG |  |
0.242 | ||
| ENC005122 |  |
0.374 | D0QD1G |  |
0.238 | ||
| ENC003317 |  |
0.372 | D0K8KX |  |
0.234 | ||