10,13-dimethyl-17-[1-(2-methyl-3-propan-2-ylcyclopropen-1-yl)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | b27bca53-a590-439e-b178-3fc39d500f8e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > C24-propyl sterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-[1-(2-methyl-3-propan-2-ylcyclopropen-1-yl)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1=C(C1C(C)C)CC(C)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C |
| SMILES (Isomeric) | CC1=C(C1C(C)C)CC(C)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C |
| InChI | InChI=1S/C29H48O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h17-18,20-22,24-27,30H,7-16H2,1-6H3 |
| InChI Key | KRCHOIMKMJBPQW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 7.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-[1-(2-methyl-3-propan-2-ylcyclopropen-1-yl)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/542aa730-871d-11ee-90a6-9f36df6cf865.jpg "2D Structure of 10,13-dimethyl-17-[1-(2-methyl-3-propan-2-ylcyclopropen-1-yl)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.5494 | 54.94% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4618 | 46.18% |
| OATP2B1 inhibitior | - | 0.5802 | 58.02% |
| OATP1B1 inhibitior | + | 0.7135 | 71.35% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6108 | 61.08% |
| P-glycoprotein inhibitior | - | 0.5633 | 56.33% |
| P-glycoprotein substrate | - | 0.5138 | 51.38% |
| CYP3A4 substrate | + | 0.7077 | 70.77% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8036 | 80.36% |
| CYP2C9 inhibition | - | 0.7804 | 78.04% |
| CYP2C19 inhibition | - | 0.7514 | 75.14% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.8507 | 85.07% |
| CYP2C8 inhibition | - | 0.6900 | 69.00% |
| CYP inhibitory promiscuity | - | 0.5470 | 54.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6091 | 60.91% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8926 | 89.26% |
| Skin irritation | + | 0.6002 | 60.02% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4872 | 48.72% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5203 | 52.03% |
| skin sensitisation | + | 0.6122 | 61.22% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8501 | 85.01% |
| Acute Oral Toxicity (c) | III | 0.8020 | 80.20% |
| Estrogen receptor binding | + | 0.7999 | 79.99% |
| Androgen receptor binding | + | 0.7970 | 79.70% |
| Thyroid receptor binding | + | 0.6633 | 66.33% |
| Glucocorticoid receptor binding | + | 0.7675 | 76.75% |
| Aromatase binding | + | 0.5393 | 53.93% |
| PPAR gamma | + | 0.5416 | 54.16% |
| Honey bee toxicity | - | 0.7505 | 75.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.38% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.72% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.41% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.83% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.50% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.21% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.66% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.61% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.44% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 81.97% | 96.01% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.07% | 96.95% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 80.81% | 98.33% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.48% | 95.88% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.42% | 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 | 73832593 |
| LOTUS | LTS0252964 |
| wikiData | Q105144928 |