NPs Basic Information
|
Name |
truncateol D
|
| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
9-(2-hydroxypropan-2-yl)-5-(3-methylbuta-1,2,3-trienylidene)-2,8-dioxatricyclo[5.3.0.01,3]decan-4-ol
|
|
| SMILES |
C=C(C)C=C=C1CC2OC(C(C)(C)O)CC23OC3C1O
|
|
| InChI |
InChI=1S/C16H22O4/c1-9(2)5-6-10-7-11-16(14(20-16)13(10)17)8-12(19-11)15(3,4)18/h5,11-14,17-18H,1,7-8H2,2-4H3/t6?,11-,12-,13+,14+,16-/m0/s1
|
|
| InChIKey |
LLRPKSSOCRSQLN-XODJBODLSA-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: | 278.35 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 62.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.461 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.746 | MDCK Permeability: | 0.00002430 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.78 | Plasma Protein Binding (PPB): | 56.13% |
| Volume Distribution (VD): | 2.061 | Fu: | 51.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.076 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.786 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.078 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.143 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.191 |
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ADMET: Excretion
| Clearance (CL): | 8.987 | Half-life (T1/2): | 0.671 |
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ADMET: Toxicity
| hERG Blockers: | 0.076 | Human Hepatotoxicity (H-HT): | 0.319 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.318 | Maximum Recommended Daily Dose: | 0.835 |
| Skin Sensitization: | 0.927 | Carcinogencity: | 0.743 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.936 |
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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 | ||
| ENC004437 |  |
0.677 | D0KR9U |  |
0.197 | ||
| ENC004336 |  |
0.677 | D07QKN |  |
0.194 | ||
| ENC004337 |  |
0.603 | D0T2PL |  |
0.183 | ||
| ENC004333 |  |
0.586 | D05BTM |  |
0.183 | ||
| ENC004332 |  |
0.380 | D0Y7IU |  |
0.176 | ||
| ENC004334 |  |
0.380 | D04QNO |  |
0.176 | ||
| ENC004335 |  |
0.380 | D02VPX |  |
0.175 | ||
| ENC004328 |  |
0.380 | D02JNM |  |
0.172 | ||
| ENC005561 |  |
0.373 | D0N1TP |  |
0.172 | ||
| ENC004338 |  |
0.341 | D02ZGI |  |
0.172 | ||