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17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7253f8c6-c867-48fd-b03f-119b7fb2f247
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H50O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h17-25,29-31H,7-16H2,1-6H3
InChI Key YUKGXGFQDRWBSF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H50O3
Molecular Weight 434.70 g/mol
Exact Mass 434.37599545 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 7.20
Atomic LogP (AlogP) 5.80
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9780 97.80%
Caco-2 - 0.6364 63.64%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5435 54.35%
OATP2B1 inhibitior - 0.5813 58.13%
OATP1B1 inhibitior + 0.8491 84.91%
OATP1B3 inhibitior + 0.9576 95.76%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5219 52.19%
P-glycoprotein inhibitior - 0.6866 68.66%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.7294 72.94%
CYP3A4 inhibition - 0.9137 91.37%
CYP2C9 inhibition - 0.8013 80.13%
CYP2C19 inhibition - 0.7450 74.50%
CYP2D6 inhibition - 0.9640 96.40%
CYP1A2 inhibition - 0.8125 81.25%
CYP2C8 inhibition - 0.6915 69.15%
CYP inhibitory promiscuity - 0.9162 91.62%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6867 68.67%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9184 91.84%
Skin irritation + 0.5337 53.37%
Skin corrosion - 0.9152 91.52%
Ames mutagenesis - 0.5237 52.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4380 43.80%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5349 53.49%
skin sensitisation - 0.7102 71.02%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8343 83.43%
Acute Oral Toxicity (c) III 0.4031 40.31%
Estrogen receptor binding + 0.7834 78.34%
Androgen receptor binding + 0.8192 81.92%
Thyroid receptor binding + 0.6223 62.23%
Glucocorticoid receptor binding + 0.7519 75.19%
Aromatase binding + 0.5984 59.84%
PPAR gamma - 0.5433 54.33%
Honey bee toxicity - 0.6872 68.72%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9467 94.67%

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 97.85% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.25% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 94.61% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.85% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.42% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.28% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.24% 95.58%
CHEMBL1871 P10275 Androgen Receptor 87.49% 96.43%
CHEMBL238 Q01959 Dopamine transporter 87.35% 95.88%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.32% 96.61%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.28% 82.69%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.73% 89.05%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.73% 98.05%
CHEMBL4302 P08183 P-glycoprotein 1 84.68% 92.98%
CHEMBL3837 P07711 Cathepsin L 84.31% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.14% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.63% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.65% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.29% 91.11%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.09% 94.50%
CHEMBL299 P17252 Protein kinase C alpha 81.21% 98.03%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.17% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.02% 90.71%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.48% 99.00%

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.
There are no matching plants.

Cross-Links

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PubChem 73836612
LOTUS LTS0159994
wikiData Q105363310