NPs Basic Information
|
Name |
Truncateol B
|
| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
(1aR,2R,3R,4aS,7S,8aS)-6,6-dimethyl-3-(3-methylbut-3-en-1-ynyl)-2,3,4,4a,7,8-hexahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
|
|
| SMILES |
CC(=C)C#C[C@H]1C[C@H]2[C@@]3(C[C@@H](C(O2)(C)C)O)[C@@H]([C@@H]1O)O3
|
|
| InChI |
InChI=1S/C16H22O4/c1-9(2)5-6-10-7-12-16(14(20-16)13(10)18)8-11(17)15(3,4)19-12/h10-14,17-18H,1,7-8H2,2-4H3/t10-,11-,12-,13+,14+,16-/m0/s1
|
|
| InChIKey |
PHEKSAGWYUBZTP-HFVXDEDMSA-N
|
|
| Synonyms |
Truncateol B
|
|
| CAS | NA | |
| PubChem CID | 156580417 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 278.34 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 62.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.52 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.874 | MDCK Permeability: | 0.00001240 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.172 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.023 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.677 | Plasma Protein Binding (PPB): | 78.12% |
| Volume Distribution (VD): | 1.842 | Fu: | 8.95% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.102 |
| CYP2C19-inhibitor: | 0.152 | CYP2C19-substrate: | 0.774 |
| CYP2C9-inhibitor: | 0.426 | CYP2C9-substrate: | 0.067 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.451 |
| CYP3A4-inhibitor: | 0.07 | CYP3A4-substrate: | 0.184 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.405 | Half-life (T1/2): | 0.551 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.904 |
| Drug-inuced Liver Injury (DILI): | 0.587 | AMES Toxicity: | 0.059 |
| Rat Oral Acute Toxicity: | 0.954 | Maximum Recommended Daily Dose: | 0.969 |
| Skin Sensitization: | 0.863 | Carcinogencity: | 0.527 |
| Eye Corrosion: | 0.804 | Eye Irritation: | 0.731 |
| Respiratory Toxicity: | 0.986 |
——————————————————————————————————————————
*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 | ||
| ENC003183 |  |
0.341 | D02QJH |  |
0.217 | ||
| ENC004975 |  |
0.333 | D02JNM |  |
0.214 | ||
| ENC005460 |  |
0.325 | D0W2EK |  |
0.213 | ||
| ENC003663 |  |
0.320 | D0Y2YP |  |
0.211 | ||
| ENC002511 |  |
0.319 | D04QNO |  |
0.207 | ||
| ENC004326 |  |
0.319 | D0Y7IU |  |
0.207 | ||
| ENC002977 |  |
0.312 | D03ZZK |  |
0.203 | ||
| ENC004327 |  |
0.312 | D0P0HT |  |
0.200 | ||
| ENC003598 |  |
0.312 | D06IIB |  |
0.200 | ||
| ENC004329 |  |
0.312 | D0CZ1Q |  |
0.198 | ||