NPs Basic Information
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Name |
8-n-butyrylneosolanio
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| Molecular Formula | C26H38O7 | |
| IUPAC Name* |
[10-hydroxy-1,5,9-trimethyl-2-(3-oxobutyl)-4-(2-oxopentyl)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl]acetate
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| SMILES |
CCCC(=O)CC1CC2(CCC(C)=O)C(C=C1C)OC1(C)C(O)C(OC(C)=O)C2(C)C12CO2
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| InChI |
InChI=1S/C26H38O7/c1-7-8-19(29)12-18-13-25(10-9-16(3)27)20(11-15(18)2)33-24(6)21(30)22(32-17(4)28)23(25,5)26(24)14-31-26/h11,18,20-22,30H,7-10,12-14H2,1-6H3/t18-,20+,21+,22+,23+,24+,25-,26+/m0/s1
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| InChIKey |
ORZXXBKDWPMJRL-BESFMAGQSA-N
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| Synonyms |
NA
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| 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: | 462.58 | ALogp: | 3.3 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 33 | QED Weighted: | 0.329 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.032 | MDCK Permeability: | 0.00002520 |
| Pgp-inhibitor: | 0.626 | Pgp-substrate: | 0.992 |
| Human Intestinal Absorption (HIA): | 0.317 | 20% Bioavailability (F20%): | 0.192 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.964 | Plasma Protein Binding (PPB): | 66.94% |
| Volume Distribution (VD): | 0.971 | Fu: | 29.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.691 |
| CYP2C19-inhibitor: | 0.045 | CYP2C19-substrate: | 0.923 |
| CYP2C9-inhibitor: | 0.052 | CYP2C9-substrate: | 0.108 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.46 |
| CYP3A4-inhibitor: | 0.338 | CYP3A4-substrate: | 0.74 |
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ADMET: Excretion
| Clearance (CL): | 8.635 | Half-life (T1/2): | 0.413 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.381 |
| Drug-inuced Liver Injury (DILI): | 0.296 | AMES Toxicity: | 0.063 |
| Rat Oral Acute Toxicity: | 0.967 | Maximum Recommended Daily Dose: | 0.076 |
| Skin Sensitization: | 0.018 | Carcinogencity: | 0.497 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.326 |
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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 | ||
| ENC005586 |  |
0.600 | D0H2MO |  |
0.280 | ||
| ENC005516 |  |
0.462 | D01ZOG |  |
0.276 | ||
| ENC005517 |  |
0.462 | D0X2LV |  |
0.270 | ||
| ENC003580 |  |
0.451 | D03SXE |  |
0.250 | ||
| ENC003278 |  |
0.425 | D0G7KJ |  |
0.248 | ||
| ENC002259 |  |
0.412 | D0X7XG |  |
0.247 | ||
| ENC001179 |  |
0.408 | D03ZZK |  |
0.247 | ||
| ENC003104 |  |
0.407 | D08BDT |  |
0.240 | ||
| ENC003086 |  |
0.391 | D0E9KA |  |
0.232 | ||
| ENC006152 |  |
0.336 | D09WYX |  |
0.231 | ||