NPs Basic Information
|
Name |
methoxy-feigrisolide C
|
| Molecular Formula | C22H38O7 | |
| IUPAC Name* |
methyl2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoate
|
|
| SMILES |
CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC)O2)O1
|
|
| InChI |
InChI=1S/C22H38O7/c1-6-16(23)12-18-8-10-20(29-18)15(4)22(25)27-13(2)11-17-7-9-19(28-17)14(3)21(24)26-5/h13-20,23H,6-12H2,1-5H3/t13-,14+,15-,16+,17-,18+,19+,20-/m0/s1
|
|
| InChIKey |
DTXGTOWFIQQRCE-WSXUKRLUSA-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: | 414.54 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 29 | QED Weighted: | 0.544 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.804 | MDCK Permeability: | 0.00006570 |
| Pgp-inhibitor: | 0.921 | Pgp-substrate: | 0.126 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.383 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.084 | Plasma Protein Binding (PPB): | 32.33% |
| Volume Distribution (VD): | 1.771 | Fu: | 48.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.304 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.929 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.052 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.189 |
| CYP3A4-inhibitor: | 0.133 | CYP3A4-substrate: | 0.743 |
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ADMET: Excretion
| Clearance (CL): | 14.337 | Half-life (T1/2): | 0.164 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.823 |
| Drug-inuced Liver Injury (DILI): | 0.522 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.27 | Maximum Recommended Daily Dose: | 0.807 |
| Skin Sensitization: | 0.718 | Carcinogencity: | 0.305 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.104 |
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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 | ||
| ENC005743 |  |
0.417 | D03KYG |  |
0.230 | ||
| ENC005742 |  |
0.333 | D0Y7LD |  |
0.218 | ||
| ENC002054 |  |
0.292 | D0D4JO |  |
0.213 | ||
| ENC003040 |  |
0.280 | D02RQU |  |
0.212 | ||
| ENC002888 |  |
0.264 | D07CNL |  |
0.205 | ||
| ENC002887 |  |
0.264 | D06WTZ |  |
0.205 | ||
| ENC006006 |  |
0.254 | D06PSS |  |
0.202 | ||
| ENC001908 |  |
0.247 | D01STB |  |
0.199 | ||
| ENC002770 |  |
0.246 | D0K7HU |  |
0.197 | ||
| ENC005679 |  |
0.246 | D09MPU |  |
0.195 | ||