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

Details

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Internal ID 559ecb4a-841d-4314-b3dc-aaf3bc5d101f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids
IUPAC Name 17-(5-ethyloctan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CCCC(CC)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
SMILES (Isomeric) CCCC(CC)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
InChI InChI=1S/C29H50O/c1-6-8-21(7-2)10-9-20(3)25-13-14-26-24-12-11-22-19-23(30)15-17-28(22,4)27(24)16-18-29(25,26)5/h11,20-21,23-27,30H,6-10,12-19H2,1-5H3
InChI Key CPLVWRYIIKOCEQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O
Molecular Weight 414.70 g/mol
Exact Mass 414.386166214 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 9.60
Atomic LogP (AlogP) 8.17
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5770 57.70%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Lysosomes 0.5549 55.49%
OATP2B1 inhibitior - 0.5791 57.91%
OATP1B1 inhibitior + 0.9236 92.36%
OATP1B3 inhibitior + 0.9853 98.53%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7603 76.03%
P-glycoprotein inhibitior - 0.4709 47.09%
P-glycoprotein substrate + 0.8222 82.22%
CYP3A4 substrate + 0.7154 71.54%
CYP2C9 substrate - 0.6499 64.99%
CYP2D6 substrate - 0.6843 68.43%
CYP3A4 inhibition - 0.7780 77.80%
CYP2C9 inhibition - 0.9029 90.29%
CYP2C19 inhibition - 0.8791 87.91%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.9136 91.36%
CYP2C8 inhibition + 0.4682 46.82%
CYP inhibitory promiscuity - 0.5761 57.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5422 54.22%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9653 96.53%
Skin irritation + 0.5531 55.31%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6594 65.94%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.5779 57.79%
skin sensitisation + 0.5833 58.33%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8219 82.19%
Acute Oral Toxicity (c) III 0.4626 46.26%
Estrogen receptor binding + 0.7809 78.09%
Androgen receptor binding + 0.8229 82.29%
Thyroid receptor binding + 0.5843 58.43%
Glucocorticoid receptor binding + 0.7369 73.69%
Aromatase binding - 0.4874 48.74%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8076 80.76%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9885 98.85%

Targets

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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 98.69% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.74% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.24% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 92.56% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.76% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.17% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.14% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.70% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.97% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.90% 90.71%
CHEMBL1871 P10275 Androgen Receptor 87.36% 96.43%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.09% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 84.94% 98.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.88% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.67% 97.79%
CHEMBL242 Q92731 Estrogen receptor beta 83.07% 98.35%
CHEMBL238 Q01959 Dopamine transporter 81.33% 95.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.09% 95.89%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.09% 95.00%

Plants that contains it

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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.
Elliottia paniculata

Cross-Links

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PubChem 162967743
LOTUS LTS0134437
wikiData Q104967635