(3R,3aR,5aR,5bR,7aR,9S,11aS,13S,13aS,13bR)-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]chrysene-9,13-diol
| Internal ID | 3306d453-2253-48f7-9fe1-b0ce5d15f889 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,3aR,5aR,5bR,7aR,9S,11aS,13S,13aS,13bR)-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]chrysene-9,13-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O2/c1-18(2)19-9-12-23-28(19,6)15-16-29(7)20-10-11-22-26(3,4)24(31)13-14-27(22,5)21(20)17-25(32)30(23,29)8/h17-20,22-25,31-32H,9-16H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28-,29-,30-/m1/s1 |
| InChI Key | ZWTQSIHLEYRYLZ-RMXYPVOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,5aR,5bR,7aR,9S,11aS,13S,13aS,13bR)-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]chrysene-9,13-diol](https://plantaedb.com/storage/docs/compounds/2023/11/ae1beb70-86cd-11ee-b277-b7c66a1df3d6.jpg "2D Structure of (3R,3aR,5aR,5bR,7aR,9S,11aS,13S,13aS,13bR)-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]chrysene-9,13-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5301 | 53.01% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6039 | 60.39% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8907 | 89.07% |
| OATP1B3 inhibitior | + | 0.9671 | 96.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5845 | 58.45% |
| P-glycoprotein inhibitior | - | 0.7298 | 72.98% |
| P-glycoprotein substrate | - | 0.7457 | 74.57% |
| CYP3A4 substrate | + | 0.5986 | 59.86% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8954 | 89.54% |
| CYP2C9 inhibition | - | 0.9147 | 91.47% |
| CYP2C19 inhibition | - | 0.8120 | 81.20% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.8264 | 82.64% |
| CYP2C8 inhibition | - | 0.7924 | 79.24% |
| CYP inhibitory promiscuity | - | 0.6675 | 66.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5228 | 52.28% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9411 | 94.11% |
| Skin irritation | + | 0.5919 | 59.19% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4933 | 49.33% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5459 | 54.59% |
| skin sensitisation | + | 0.5268 | 52.68% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.9017 | 90.17% |
| Acute Oral Toxicity (c) | III | 0.7485 | 74.85% |
| Estrogen receptor binding | + | 0.8104 | 81.04% |
| Androgen receptor binding | + | 0.7247 | 72.47% |
| Thyroid receptor binding | + | 0.6581 | 65.81% |
| Glucocorticoid receptor binding | + | 0.8169 | 81.69% |
| Aromatase binding | + | 0.6911 | 69.11% |
| PPAR gamma | + | 0.5261 | 52.61% |
| Honey bee toxicity | - | 0.7911 | 79.11% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 | 92.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.93% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.55% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.39% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.35% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.33% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.16% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.08% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.52% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.52% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.03% | 100.00% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 82.98% | 93.89% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.12% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21582928 |
| LOTUS | LTS0122138 |
| wikiData | Q105385221 |