NPs Basic Information
|
Name |
8-n-butyryl-neosolaniol
|
| Molecular Formula | C23H32O9 | |
| IUPAC Name* |
4-[11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl]butanoicacid
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| SMILES |
CC(=O)OCC12CC(CCCC(=O)O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2
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|
| InChI |
InChI=1S/C23H32O9/c1-12-8-16-22(10-29-13(2)24,9-15(12)6-5-7-17(26)27)21(4)19(31-14(3)25)18(28)20(32-16)23(21)11-30-23/h8,15-16,18-20,28H,5-7,9-11H2,1-4H3,(H,26,27)
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|
| InChIKey |
QOJFYVBBDLIRKQ-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: | 452.5 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 131.9 | Aromatic Rings: | 4 |
| Heavy Atoms: | 32 | QED Weighted: | 0.339 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.654 | MDCK Permeability: | 0.00008620 |
| Pgp-inhibitor: | 0.274 | Pgp-substrate: | 0.992 |
| Human Intestinal Absorption (HIA): | 0.924 | 20% Bioavailability (F20%): | 0.955 |
| 30% Bioavailability (F30%): | 0.894 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.097 | Plasma Protein Binding (PPB): | 51.38% |
| Volume Distribution (VD): | 0.433 | Fu: | 53.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.093 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.573 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.573 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.135 |
| CYP3A4-inhibitor: | 0.045 | CYP3A4-substrate: | 0.122 |
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ADMET: Excretion
| Clearance (CL): | 2.041 | Half-life (T1/2): | 0.35 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.152 |
| Drug-inuced Liver Injury (DILI): | 0.309 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.966 | Maximum Recommended Daily Dose: | 0.042 |
| Skin Sensitization: | 0.016 | Carcinogencity: | 0.478 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.063 |
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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 | ||
| ENC005517 |  |
0.920 | D0G7KJ |  |
0.270 | ||
| ENC003086 |  |
0.736 | D01ZOG |  |
0.262 | ||
| ENC003580 |  |
0.733 | D08BDT |  |
0.261 | ||
| ENC002259 |  |
0.711 | D0H2MO |  |
0.257 | ||
| ENC003278 |  |
0.707 | D0L2UN |  |
0.254 | ||
| ENC003104 |  |
0.676 | D09WYX |  |
0.252 | ||
| ENC001179 |  |
0.673 | D0X7XG |  |
0.250 | ||
| ENC005586 |  |
0.642 | D09SIK |  |
0.248 | ||
| ENC005587 |  |
0.462 | D0OL7F |  |
0.248 | ||
| ENC005782 |  |
0.317 | D03JSJ |  |
0.247 | ||