7,7,12,16-Tetramethyl-15-(5-propan-2-ylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
| Internal ID | b9d984b4-ccfc-45e9-9229-e95f32e0ceb4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | 7,7,12,16-tetramethyl-15-(5-propan-2-ylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| SMILES (Canonical) | CC=C(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C)C(C)C |
| SMILES (Isomeric) | CC=C(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C)C(C)C |
| InChI | InChI=1S/C32H52O/c1-9-23(21(2)3)11-10-22(4)24-14-16-30(8)26-13-12-25-28(5,6)27(33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h9,21-22,24-26H,10-20H2,1-8H3 |
| InChI Key | FSKNNTLHNILHKE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O |
| Molecular Weight | 452.80 g/mol |
| Exact Mass | 452.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 10.20 |
| Atomic LogP (AlogP) | 9.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 7,7,12,16-Tetramethyl-15-(5-propan-2-ylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/19b128e0-85cd-11ee-a556-5da206c017b3.jpg "2D Structure of 7,7,12,16-Tetramethyl-15-(5-propan-2-ylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.5303 | 53.03% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5067 | 50.67% |
| OATP2B1 inhibitior | - | 0.7228 | 72.28% |
| OATP1B1 inhibitior | + | 0.8309 | 83.09% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8958 | 89.58% |
| P-glycoprotein inhibitior | - | 0.4374 | 43.74% |
| P-glycoprotein substrate | - | 0.7268 | 72.68% |
| CYP3A4 substrate | + | 0.6076 | 60.76% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.7731 | 77.31% |
| CYP3A4 inhibition | - | 0.8904 | 89.04% |
| CYP2C9 inhibition | - | 0.8080 | 80.80% |
| CYP2C19 inhibition | - | 0.7001 | 70.01% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.7865 | 78.65% |
| CYP2C8 inhibition | - | 0.7156 | 71.56% |
| CYP inhibitory promiscuity | - | 0.6146 | 61.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5484 | 54.84% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9256 | 92.56% |
| Skin irritation | + | 0.5669 | 56.69% |
| Skin corrosion | - | 0.9647 | 96.47% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6603 | 66.03% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.7783 | 77.83% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7520 | 75.20% |
| Acute Oral Toxicity (c) | III | 0.6560 | 65.60% |
| Estrogen receptor binding | + | 0.8497 | 84.97% |
| Androgen receptor binding | + | 0.7246 | 72.46% |
| Thyroid receptor binding | + | 0.7349 | 73.49% |
| Glucocorticoid receptor binding | + | 0.8368 | 83.68% |
| Aromatase binding | + | 0.7034 | 70.34% |
| PPAR gamma | + | 0.6673 | 66.73% |
| Honey bee toxicity | - | 0.7789 | 77.89% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 97.98% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.82% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 92.78% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.84% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.57% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.59% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.27% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.24% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.13% | 94.75% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.76% | 95.34% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.69% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.38% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.03% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.81% | 90.08% |
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 | 162844353 |
| LOTUS | LTS0009601 |
| wikiData | Q105000700 |