[(3R,3aR,5aR,5bR,7aR,9S,11aS,13S,13aS,13bR)-9-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-13-yl] acetate
| Internal ID | c9dcb87a-14d5-45af-a661-f95288b930d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3R,3aR,5aR,5bR,7aR,9S,11aS,13S,13aS,13bR)-9-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-13-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O3/c1-19(2)21-10-13-25-30(21,7)16-17-31(8)22-11-12-24-28(4,5)26(34)14-15-29(24,6)23(22)18-27(32(25,31)9)35-20(3)33/h18-19,21-22,24-27,34H,10-17H2,1-9H3/t21-,22+,24+,25-,26+,27+,29-,30-,31-,32-/m1/s1 |
| InChI Key | ONQQVLKXLHHTSK-LRZVYCMESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O3 |
| Molecular Weight | 484.80 g/mol |
| Exact Mass | 484.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3R,3aR,5aR,5bR,7aR,9S,11aS,13S,13aS,13bR)-9-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-13-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/32a7c7c0-7ee8-11ee-a281-a3f02ac7774d.jpg "2D Structure of [(3R,3aR,5aR,5bR,7aR,9S,11aS,13S,13aS,13bR)-9-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-13-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.4935 | 49.35% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8657 | 86.57% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.8720 | 87.20% |
| OATP1B3 inhibitior | + | 0.9160 | 91.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5113 | 51.13% |
| P-glycoprotein inhibitior | - | 0.4699 | 46.99% |
| P-glycoprotein substrate | - | 0.7526 | 75.26% |
| CYP3A4 substrate | + | 0.6561 | 65.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.8917 | 89.17% |
| CYP2C9 inhibition | - | 0.7900 | 79.00% |
| CYP2C19 inhibition | - | 0.7033 | 70.33% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.8737 | 87.37% |
| CYP2C8 inhibition | - | 0.7191 | 71.91% |
| CYP inhibitory promiscuity | - | 0.8622 | 86.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5254 | 52.54% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.9350 | 93.50% |
| Skin irritation | + | 0.6953 | 69.53% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3668 | 36.68% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6334 | 63.34% |
| skin sensitisation | - | 0.5944 | 59.44% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8444 | 84.44% |
| Acute Oral Toxicity (c) | III | 0.7002 | 70.02% |
| Estrogen receptor binding | + | 0.7331 | 73.31% |
| Androgen receptor binding | + | 0.7174 | 71.74% |
| Thyroid receptor binding | + | 0.6224 | 62.24% |
| Glucocorticoid receptor binding | + | 0.8150 | 81.50% |
| Aromatase binding | + | 0.6713 | 67.13% |
| PPAR gamma | + | 0.6579 | 65.79% |
| Honey bee toxicity | - | 0.6677 | 66.77% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5905 | 59.05% |
| 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 | 96.53% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.97% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.19% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.89% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.07% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.09% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.81% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.31% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.56% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.48% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.47% | 96.77% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.14% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.86% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.07% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.57% | 89.00% |
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 | 21582932 |
| LOTUS | LTS0034604 |
| wikiData | Q105195038 |