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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-1,3,5,6-tetrol

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 c13ea1c2-e969-44d0-aee6-e7b0295ae6be
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-1,3,5,6-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16-25,29-32H,7-15H2,1-6H3
InChI Key RGALWYBFQVYHJV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H50O4
Molecular Weight 450.70 g/mol
Exact Mass 450.37091007 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 6.20
Atomic LogP (AlogP) 4.77
H-Bond Acceptor 4
H-Bond Donor 4
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-1,3,5,6-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9572 95.72%
Caco-2 - 0.7008 70.08%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5498 54.98%
OATP2B1 inhibitior - 0.5811 58.11%
OATP1B1 inhibitior + 0.8959 89.59%
OATP1B3 inhibitior + 0.9456 94.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6424 64.24%
P-glycoprotein inhibitior - 0.6603 66.03%
P-glycoprotein substrate + 0.5472 54.72%
CYP3A4 substrate + 0.7165 71.65%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.7294 72.94%
CYP3A4 inhibition - 0.8761 87.61%
CYP2C9 inhibition - 0.8613 86.13%
CYP2C19 inhibition - 0.7934 79.34%
CYP2D6 inhibition - 0.9643 96.43%
CYP1A2 inhibition - 0.8083 80.83%
CYP2C8 inhibition - 0.7679 76.79%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.7213 72.13%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9238 92.38%
Skin irritation + 0.5582 55.82%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.6437 64.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4068 40.68%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.5787 57.87%
skin sensitisation - 0.7640 76.40%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8108 81.08%
Acute Oral Toxicity (c) III 0.3855 38.55%
Estrogen receptor binding + 0.7175 71.75%
Androgen receptor binding + 0.7879 78.79%
Thyroid receptor binding + 0.6230 62.30%
Glucocorticoid receptor binding + 0.7105 71.05%
Aromatase binding + 0.6078 60.78%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7400 74.00%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9564 95.64%

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 97.84% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 97.01% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 96.72% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.23% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.16% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.08% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.20% 100.00%
CHEMBL3837 P07711 Cathepsin L 88.29% 96.61%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.02% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 87.83% 97.79%
CHEMBL206 P03372 Estrogen receptor alpha 87.52% 97.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.59% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.51% 92.86%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.99% 98.05%
CHEMBL238 Q01959 Dopamine transporter 85.76% 95.88%
CHEMBL1871 P10275 Androgen Receptor 85.26% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.13% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.87% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 83.29% 98.10%
CHEMBL242 Q92731 Estrogen receptor beta 82.82% 98.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.65% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.00% 90.71%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.71% 92.78%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.55% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.12% 82.69%
CHEMBL299 P17252 Protein kinase C alpha 80.83% 98.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.75% 93.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.70% 96.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.15% 89.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.02% 95.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 14632853
LOTUS LTS0151738
wikiData Q105235737