10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Details

Top
Internal ID 68739241-59e2-4ae2-be58-140144cd202f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 10,13-dimethyl-17-(5-propan-2-ylhept-5-en-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) CC=C(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C
SMILES (Isomeric) CC=C(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C
InChI InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,19-20,22-27,30H,8-18H2,1-6H3
InChI Key CQSRUKJFZKVYCY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H50O
Molecular Weight 414.70 g/mol
Exact Mass 414.386166214 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 9.70
Atomic LogP (AlogP) 8.02
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5323 53.23%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Lysosomes 0.4633 46.33%
OATP2B1 inhibitior - 0.5835 58.35%
OATP1B1 inhibitior - 0.5358 53.58%
OATP1B3 inhibitior + 0.9183 91.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7848 78.48%
P-glycoprotein inhibitior - 0.4453 44.53%
P-glycoprotein substrate - 0.5271 52.71%
CYP3A4 substrate + 0.7219 72.19%
CYP2C9 substrate - 0.6499 64.99%
CYP2D6 substrate - 0.6843 68.43%
CYP3A4 inhibition - 0.8131 81.31%
CYP2C9 inhibition - 0.8543 85.43%
CYP2C19 inhibition - 0.8042 80.42%
CYP2D6 inhibition - 0.9557 95.57%
CYP1A2 inhibition - 0.9039 90.39%
CYP2C8 inhibition - 0.7596 75.96%
CYP inhibitory promiscuity - 0.5846 58.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6146 61.46%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9460 94.60%
Skin irritation + 0.6409 64.09%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4894 48.94%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6068 60.68%
skin sensitisation + 0.6454 64.54%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8357 83.57%
Acute Oral Toxicity (c) III 0.8344 83.44%
Estrogen receptor binding + 0.8164 81.64%
Androgen receptor binding + 0.7204 72.04%
Thyroid receptor binding + 0.6820 68.20%
Glucocorticoid receptor binding + 0.8034 80.34%
Aromatase binding + 0.5534 55.34%
PPAR gamma + 0.6113 61.13%
Honey bee toxicity - 0.6270 62.70%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9878 98.78%

Targets

Top

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
CHEMBL240 Q12809 HERG 98.02% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.95% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.68% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 93.67% 98.10%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.80% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.33% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.94% 98.05%
CHEMBL221 P23219 Cyclooxygenase-1 91.63% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.50% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.87% 95.58%
CHEMBL233 P35372 Mu opioid receptor 90.50% 97.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.07% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.52% 100.00%
CHEMBL238 Q01959 Dopamine transporter 89.31% 95.88%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.61% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.02% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 86.95% 95.93%
CHEMBL1871 P10275 Androgen Receptor 86.71% 96.43%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.15% 90.71%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.96% 96.03%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.40% 95.34%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.59% 85.31%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.28% 92.88%
CHEMBL3837 P07711 Cathepsin L 82.16% 96.61%
CHEMBL2581 P07339 Cathepsin D 81.94% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.54% 100.00%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 81.03% 81.88%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.41% 96.38%
CHEMBL4581 P52732 Kinesin-like protein 1 80.28% 93.18%

Plants that contains it

Top
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.
Posidonia oceanica

Cross-Links

Top
PubChem 25201007
LOTUS LTS0021192
wikiData Q104968241