[6-Hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate
| Internal ID | 0e45bbbf-8836-48d8-996e-f6d6464722f9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | [6-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H54O4/c1-19(33)36-24-25-27(2,3)15-10-16-30(25,7)23-12-11-22-29(6)17-13-20(28(4,5)35)21(29)14-18-31(22,8)32(23,9)26(24)34/h20-26,34-35H,10-18H2,1-9H3 |
| InChI Key | DHXGCGCBIYDMJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O4 |
| Molecular Weight | 502.80 g/mol |
| Exact Mass | 502.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 6.76 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [6-Hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7893cf00-8705-11ee-850f-710e6e2be7b4.jpg "2D Structure of [6-Hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | - | 0.6307 | 63.07% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8447 | 84.47% |
| OATP2B1 inhibitior | - | 0.5774 | 57.74% |
| OATP1B1 inhibitior | + | 0.8085 | 80.85% |
| OATP1B3 inhibitior | + | 0.8809 | 88.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.5694 | 56.94% |
| P-glycoprotein inhibitior | - | 0.5436 | 54.36% |
| P-glycoprotein substrate | - | 0.7828 | 78.28% |
| CYP3A4 substrate | + | 0.7095 | 70.95% |
| CYP2C9 substrate | - | 0.8254 | 82.54% |
| CYP2D6 substrate | - | 0.8496 | 84.96% |
| CYP3A4 inhibition | - | 0.7845 | 78.45% |
| CYP2C9 inhibition | - | 0.7448 | 74.48% |
| CYP2C19 inhibition | - | 0.8560 | 85.60% |
| CYP2D6 inhibition | - | 0.9589 | 95.89% |
| CYP1A2 inhibition | - | 0.6666 | 66.66% |
| CYP2C8 inhibition | + | 0.4689 | 46.89% |
| CYP inhibitory promiscuity | - | 0.9125 | 91.25% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6634 | 66.34% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9135 | 91.35% |
| Skin irritation | + | 0.5418 | 54.18% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5671 | 56.71% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5608 | 56.08% |
| skin sensitisation | - | 0.7272 | 72.72% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7374 | 73.74% |
| Acute Oral Toxicity (c) | III | 0.6231 | 62.31% |
| Estrogen receptor binding | + | 0.6620 | 66.20% |
| Androgen receptor binding | + | 0.7291 | 72.91% |
| Thyroid receptor binding | + | 0.5899 | 58.99% |
| Glucocorticoid receptor binding | + | 0.6703 | 67.03% |
| Aromatase binding | + | 0.6911 | 69.11% |
| PPAR gamma | + | 0.5892 | 58.92% |
| Honey bee toxicity | - | 0.7619 | 76.19% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.46% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.30% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.71% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.00% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.63% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.57% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.39% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.43% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.97% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.23% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.61% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.33% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.83% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.76% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.49% | 95.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.27% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162909105 |
| LOTUS | LTS0193201 |
| wikiData | Q104980964 |