NPs Basic Information
|
Name |
(S)-diorcinol B
|
| Molecular Formula | C20H26O5 | |
| IUPAC Name* |
5-[4-hydroxy-2-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-2-methylpentane-2,3-diol
|
|
| SMILES |
Cc1cc(O)cc(Oc2cc(O)cc(C)c2CCC(O)C(C)(C)O)c1
|
|
| InChI |
InChI=1S/C20H26O5/c1-12-7-14(21)10-16(8-12)25-18-11-15(22)9-13(2)17(18)5-6-19(23)20(3,4)24/h7-11,19,21-24H,5-6H2,1-4H3/t19-/m0/s1
|
|
| InChIKey |
ARNJTUMOFXYOQN-IBGZPJMESA-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: | 346.42 | ALogp: | 3.6 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.626 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.063 | MDCK Permeability: | 0.00001380 |
| Pgp-inhibitor: | 0.061 | Pgp-substrate: | 0.726 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.997 |
| 30% Bioavailability (F30%): | 0.826 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.027 | Plasma Protein Binding (PPB): | 94.69% |
| Volume Distribution (VD): | 0.541 | Fu: | 4.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.479 | CYP1A2-substrate: | 0.324 |
| CYP2C19-inhibitor: | 0.127 | CYP2C19-substrate: | 0.182 |
| CYP2C9-inhibitor: | 0.12 | CYP2C9-substrate: | 0.948 |
| CYP2D6-inhibitor: | 0.818 | CYP2D6-substrate: | 0.842 |
| CYP3A4-inhibitor: | 0.076 | CYP3A4-substrate: | 0.255 |
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ADMET: Excretion
| Clearance (CL): | 12.629 | Half-life (T1/2): | 0.89 |
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ADMET: Toxicity
| hERG Blockers: | 0.064 | Human Hepatotoxicity (H-HT): | 0.02 |
| Drug-inuced Liver Injury (DILI): | 0.025 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.05 | Maximum Recommended Daily Dose: | 0.944 |
| Skin Sensitization: | 0.878 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.25 |
| Respiratory Toxicity: | 0.094 |
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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 | ||
| ENC002962 |  |
0.845 | D0M8RC |  |
0.329 | ||
| ENC004164 |  |
0.845 | D04XEG |  |
0.280 | ||
| ENC002963 |  |
0.718 | D02UFG |  |
0.274 | ||
| ENC003608 |  |
0.675 | D04UTT |  |
0.272 | ||
| ENC003317 |  |
0.654 | D05VIX |  |
0.250 | ||
| ENC002965 |  |
0.633 | D07EXH |  |
0.247 | ||
| ENC002964 |  |
0.628 | D01SAT |  |
0.243 | ||
| ENC004163 |  |
0.590 | D07MGA |  |
0.243 | ||
| ENC005290 |  |
0.506 | D09EBS |  |
0.242 | ||
| ENC004152 |  |
0.494 | D04AIT |  |
0.238 | ||