NPs Basic Information
|
Name |
8-isobutyryl-neosolaniol
|
| Molecular Formula | C22H30O9 | |
| IUPAC Name* |
3-[11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl]propanoicacid
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| SMILES |
CC(=O)OCC12CC(CCC(=O)O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2
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|
| InChI |
InChI=1S/C22H30O9/c1-11-7-15-21(9-28-12(2)23,8-14(11)5-6-16(25)26)20(4)18(30-13(3)24)17(27)19(31-15)22(20)10-29-22/h7,14-15,17-19,27H,5-6,8-10H2,1-4H3,(H,25,26)
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|
| InChIKey |
RWMVVOIGWWIIDO-UHFFFAOYSA-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: | 438.47 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 131.9 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.361 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.693 | MDCK Permeability: | 0.00010139 |
| Pgp-inhibitor: | 0.102 | Pgp-substrate: | 0.992 |
| Human Intestinal Absorption (HIA): | 0.923 | 20% Bioavailability (F20%): | 0.963 |
| 30% Bioavailability (F30%): | 0.907 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.099 | Plasma Protein Binding (PPB): | 43.51% |
| Volume Distribution (VD): | 0.393 | Fu: | 58.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.089 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.556 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.4 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.128 |
| CYP3A4-inhibitor: | 0.04 | CYP3A4-substrate: | 0.121 |
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ADMET: Excretion
| Clearance (CL): | 2.144 | Half-life (T1/2): | 0.385 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.139 |
| Drug-inuced Liver Injury (DILI): | 0.343 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.96 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.016 | Carcinogencity: | 0.45 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.055 |
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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 | ||
| ENC005516 |  |
0.920 | D0G7KJ |  |
0.275 | ||
| ENC003086 |  |
0.761 | D01ZOG |  |
0.268 | ||
| ENC002259 |  |
0.734 | D08BDT |  |
0.266 | ||
| ENC003278 |  |
0.729 | D0H2MO |  |
0.262 | ||
| ENC003580 |  |
0.720 | D09WYX |  |
0.257 | ||
| ENC003104 |  |
0.697 | D0X7XG |  |
0.255 | ||
| ENC001179 |  |
0.693 | D09SIK |  |
0.254 | ||
| ENC005586 |  |
0.644 | D0OL7F |  |
0.254 | ||
| ENC005587 |  |
0.462 | D0L2UN |  |
0.250 | ||
| ENC005782 |  |
0.325 | D03ZZK |  |
0.246 | ||