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

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 54874ec7-8238-4568-a31a-cdaf2a3b49d7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6,11-pentol
SMILES (Canonical) CC(C)CCCC(C)C1CCC2C1(CC(C3C2CC(C4(C3(C(CC(C4)O)O)C)O)O)O)C
SMILES (Isomeric) CC(C)CCCC(C)C1CCC2C1(CC(C3C2CC(C4(C3(C(CC(C4)O)O)C)O)O)O)C
InChI InChI=1S/C27H48O5/c1-15(2)7-6-8-16(3)19-9-10-20-18-12-23(31)27(32)13-17(28)11-22(30)26(27,5)24(18)21(29)14-25(19,20)4/h15-24,28-32H,6-14H2,1-5H3
InChI Key OLFDYXJMTVCNFF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H48O5
Molecular Weight 452.70 g/mol
Exact Mass 452.35017463 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.50
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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

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 - 0.7220 72.20%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5498 54.98%
OATP2B1 inhibitior - 0.5819 58.19%
OATP1B1 inhibitior + 0.9408 94.08%
OATP1B3 inhibitior + 0.9456 94.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.7448 74.48%
P-glycoprotein inhibitior - 0.6702 67.02%
P-glycoprotein substrate + 0.7076 70.76%
CYP3A4 substrate + 0.7017 70.17%
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 - 0.7099 70.99%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.7213 72.13%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9201 92.01%
Skin irritation + 0.5582 55.82%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.5915 59.15%
Human Ether-a-go-go-Related Gene inhibition - 0.4256 42.56%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.5822 58.22%
skin sensitisation - 0.7640 76.40%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7554 75.54%
Acute Oral Toxicity (c) III 0.3855 38.55%
Estrogen receptor binding + 0.6741 67.41%
Androgen receptor binding + 0.7294 72.94%
Thyroid receptor binding + 0.5902 59.02%
Glucocorticoid receptor binding + 0.6774 67.74%
Aromatase binding + 0.6509 65.09%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8097 80.97%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.58% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.29% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 95.61% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 94.66% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.61% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.99% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.67% 97.25%
CHEMBL3837 P07711 Cathepsin L 91.63% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.44% 95.58%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.95% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.91% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.81% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.64% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.55% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.58% 85.14%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.51% 85.31%
CHEMBL2581 P07339 Cathepsin D 87.75% 98.95%
CHEMBL1871 P10275 Androgen Receptor 87.21% 96.43%
CHEMBL206 P03372 Estrogen receptor alpha 86.85% 97.64%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.64% 96.95%
CHEMBL237 P41145 Kappa opioid receptor 86.15% 98.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.36% 93.56%
CHEMBL4302 P08183 P-glycoprotein 1 85.20% 92.98%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.73% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.14% 90.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.32% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.21% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 82.76% 89.63%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.74% 92.88%
CHEMBL242 Q92731 Estrogen receptor beta 81.21% 98.35%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.36% 95.00%
CHEMBL268 P43235 Cathepsin K 80.33% 96.85%

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 73836841
LOTUS LTS0152616
wikiData Q105193945