[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Internal ID | f49896fc-e77e-49f2-890e-722c0f85001b |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
IUPAC Name | [(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
SMILES (Canonical) | CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C)OC(=O)C |
SMILES (Isomeric) | C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C)OC(=O)C |
InChI | InChI=1S/C30H50O2/c1-19(2)9-8-10-20(3)24-13-14-26-23-11-12-25-21(4)28(32-22(5)31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,19-21,24-28H,8-10,12-18H2,1-7H3/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1 |
InChI Key | SQJKDEQVXPFQGL-MTFRKTCUSA-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) | 26.30 Ų |
XlogP | 9.30 |
Atomic LogP (AlogP) | 8.21 |
H-Bond Acceptor | 2 |
H-Bond Donor | 0 |
Rotatable Bonds | 6 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
Human Intestinal Absorption | + | 1.0000 | 100.00% |
Caco-2 | + | 0.5390 | 53.90% |
Blood Brain Barrier | + | 0.6500 | 65.00% |
Human oral bioavailability | + | 0.5286 | 52.86% |
Subcellular localzation | Mitochondria | 0.6637 | 66.37% |
OATP2B1 inhibitior | - | 0.7180 | 71.80% |
OATP1B1 inhibitior | + | 0.9049 | 90.49% |
OATP1B3 inhibitior | - | 0.5698 | 56.98% |
MATE1 inhibitior | - | 0.8200 | 82.00% |
OCT2 inhibitior | - | 0.6000 | 60.00% |
BSEP inhibitior | + | 0.8614 | 86.14% |
P-glycoprotein inhibitior | + | 0.6925 | 69.25% |
P-glycoprotein substrate | + | 0.5136 | 51.36% |
CYP3A4 substrate | + | 0.6856 | 68.56% |
CYP2C9 substrate | - | 1.0000 | 100.00% |
CYP2D6 substrate | - | 0.8603 | 86.03% |
CYP3A4 inhibition | - | 0.8659 | 86.59% |
CYP2C9 inhibition | - | 0.8900 | 89.00% |
CYP2C19 inhibition | + | 0.6666 | 66.66% |
CYP2D6 inhibition | - | 0.9467 | 94.67% |
CYP1A2 inhibition | - | 0.9277 | 92.77% |
CYP2C8 inhibition | - | 0.7867 | 78.67% |
CYP inhibitory promiscuity | - | 0.6517 | 65.17% |
UGT catelyzed | - | 0.0000 | 0.00% |
Carcinogenicity (binary) | - | 0.9600 | 96.00% |
Carcinogenicity (trinary) | Non-required | 0.4964 | 49.64% |
Eye corrosion | - | 0.9894 | 98.94% |
Eye irritation | - | 0.9259 | 92.59% |
Skin irritation | + | 0.5372 | 53.72% |
Skin corrosion | - | 0.9829 | 98.29% |
Ames mutagenesis | - | 0.7400 | 74.00% |
Human Ether-a-go-go-Related Gene inhibition | + | 0.7387 | 73.87% |
Micronuclear | - | 0.7700 | 77.00% |
Hepatotoxicity | + | 0.5832 | 58.32% |
skin sensitisation | + | 0.6011 | 60.11% |
Respiratory toxicity | + | 0.6667 | 66.67% |
Reproductive toxicity | + | 0.8889 | 88.89% |
Mitochondrial toxicity | + | 0.6875 | 68.75% |
Nephrotoxicity | - | 0.7852 | 78.52% |
Acute Oral Toxicity (c) | III | 0.8629 | 86.29% |
Estrogen receptor binding | + | 0.7980 | 79.80% |
Androgen receptor binding | - | 0.6202 | 62.02% |
Thyroid receptor binding | + | 0.5356 | 53.56% |
Glucocorticoid receptor binding | + | 0.7533 | 75.33% |
Aromatase binding | - | 0.5709 | 57.09% |
PPAR gamma | + | 0.5585 | 55.85% |
Honey bee toxicity | - | 0.8400 | 84.00% |
Biodegradation | - | 0.7750 | 77.50% |
Crustacea aquatic toxicity | - | 0.6605 | 66.05% |
Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 98.48% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.85% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.13% | 90.17% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.17% | 95.89% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.11% | 82.69% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.89% | 93.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.43% | 100.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.74% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.23% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.09% | 95.89% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.08% | 85.31% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.19% | 97.09% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.65% | 90.71% |
CHEMBL5028 | O14672 | ADAM10 | 81.67% | 97.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.03% | 99.17% |
PubChem | 163034381 |
LOTUS | LTS0014587 |
wikiData | Q105257980 |