[1-(2-Hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
| Internal ID | 6353b70e-7075-4109-8fb3-11fc58b5ccc1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(C)(C)O)C |
| SMILES (Isomeric) | CC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(C)(C)O)C |
| InChI | InChI=1S/C32H54O3/c1-20(33)35-25-14-16-30(7)23(27(25,2)3)13-17-32(9)24(30)11-10-22-26-21(28(4,5)34)12-15-29(26,6)18-19-31(22,32)8/h21-26,34H,10-19H2,1-9H3 |
| InChI Key | ISWXFRQMCRPOSQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O3 |
| Molecular Weight | 486.80 g/mol |
| Exact Mass | 486.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 7.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [1-(2-Hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4d137ce0-8674-11ee-83aa-a9448fcb68ad.jpg "2D Structure of [1-(2-Hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | - | 0.6837 | 68.37% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8618 | 86.18% |
| OATP2B1 inhibitior | - | 0.5734 | 57.34% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6501 | 65.01% |
| P-glycoprotein inhibitior | - | 0.5516 | 55.16% |
| P-glycoprotein substrate | - | 0.8804 | 88.04% |
| CYP3A4 substrate | + | 0.7154 | 71.54% |
| CYP2C9 substrate | - | 0.6408 | 64.08% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | - | 0.8652 | 86.52% |
| CYP2C9 inhibition | - | 0.6567 | 65.67% |
| CYP2C19 inhibition | - | 0.8017 | 80.17% |
| CYP2D6 inhibition | - | 0.9744 | 97.44% |
| CYP1A2 inhibition | - | 0.8400 | 84.00% |
| CYP2C8 inhibition | + | 0.5318 | 53.18% |
| CYP inhibitory promiscuity | - | 0.9514 | 95.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5926 | 59.26% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9049 | 90.49% |
| Skin irritation | + | 0.6437 | 64.37% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.8340 | 83.40% |
| skin sensitisation | - | 0.6660 | 66.60% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6258 | 62.58% |
| Acute Oral Toxicity (c) | III | 0.6282 | 62.82% |
| Estrogen receptor binding | + | 0.7101 | 71.01% |
| Androgen receptor binding | + | 0.7450 | 74.50% |
| Thyroid receptor binding | + | 0.5729 | 57.29% |
| Glucocorticoid receptor binding | + | 0.7057 | 70.57% |
| Aromatase binding | + | 0.6964 | 69.64% |
| PPAR gamma | + | 0.5609 | 56.09% |
| Honey bee toxicity | - | 0.6164 | 61.64% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.25% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.72% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.59% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.59% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.56% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.48% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.06% | 93.04% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.68% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.76% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.71% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.45% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.43% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.61% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.66% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.52% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.02% | 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 | 5231441 |
| LOTUS | LTS0263261 |
| wikiData | Q105119854 |