3-[7-(3-Butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid
| Internal ID | a4dbfcd5-0d61-43dc-97f7-555880e6aedd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H60O8/c1-10-11-18-44-31(39)20-32(40)45-29-15-16-35(7)27-19-30-37(9)25(22(2)21-38(43,46-30)24(4)23(3)33(41)42)14-17-36(37,8)26(27)12-13-28(35)34(29,5)6/h22-25,28-30,43H,10-21H2,1-9H3,(H,41,42) |
| InChI Key | BMOGLDJYNKJONY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H60O8 |
| Molecular Weight | 644.90 g/mol |
| Exact Mass | 644.42881887 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.46 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-[7-(3-Butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/add21cf0-878b-11ee-8169-093101ff4e3a.jpg "2D Structure of 3-[7-(3-Butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.8157 | 81.57% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7893 | 78.93% |
| OATP2B1 inhibitior | - | 0.5693 | 56.93% |
| OATP1B1 inhibitior | + | 0.7855 | 78.55% |
| OATP1B3 inhibitior | + | 0.9702 | 97.02% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6042 | 60.42% |
| BSEP inhibitior | + | 0.9071 | 90.71% |
| P-glycoprotein inhibitior | + | 0.7847 | 78.47% |
| P-glycoprotein substrate | + | 0.6406 | 64.06% |
| CYP3A4 substrate | + | 0.7345 | 73.45% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.5891 | 58.91% |
| CYP2C9 inhibition | - | 0.6933 | 69.33% |
| CYP2C19 inhibition | - | 0.8842 | 88.42% |
| CYP2D6 inhibition | - | 0.9251 | 92.51% |
| CYP1A2 inhibition | - | 0.7562 | 75.62% |
| CYP2C8 inhibition | + | 0.7790 | 77.90% |
| CYP inhibitory promiscuity | - | 0.7743 | 77.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5750 | 57.50% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | + | 0.6451 | 64.51% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5306 | 53.06% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8707 | 87.07% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5305 | 53.05% |
| Acute Oral Toxicity (c) | III | 0.6040 | 60.40% |
| Estrogen receptor binding | + | 0.6700 | 67.00% |
| Androgen receptor binding | + | 0.7672 | 76.72% |
| Thyroid receptor binding | - | 0.5504 | 55.04% |
| Glucocorticoid receptor binding | + | 0.7488 | 74.88% |
| Aromatase binding | + | 0.7562 | 75.62% |
| PPAR gamma | + | 0.6701 | 67.01% |
| Honey bee toxicity | - | 0.8128 | 81.28% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.54% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.92% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.87% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.67% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.92% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.84% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.98% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.76% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.92% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.76% | 82.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.94% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.00% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.64% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.99% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.86% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.34% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.20% | 95.71% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.69% | 92.98% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.21% | 96.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.57% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.38% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.36% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.97% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.96% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.57% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.00% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162906987 |
| LOTUS | LTS0175090 |
| wikiData | Q103816861 |