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[3a,5a-Dimethyl-6-(6-methylheptan-2-yl)-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate

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 d31d10ea-68d8-4aa0-a271-12158669dbc2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name [3a,5a-dimethyl-6-(6-methylheptan-2-yl)-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)24-12-13-26-23-10-11-25-22(18-31-21(4)30)14-16-29(25,6)27(23)15-17-28(24,26)5/h19-20,22-27H,7-18H2,1-6H3
InChI Key CUUHEFWRRSDZBR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O2
Molecular Weight 430.70 g/mol
Exact Mass 430.381080833 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 10.00
Atomic LogP (AlogP) 7.90
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3a,5a-Dimethyl-6-(6-methylheptan-2-yl)-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9974 99.74%
Caco-2 - 0.5943 59.43%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6257 62.57%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.9265 92.65%
OATP1B3 inhibitior + 0.8480 84.80%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.8598 85.98%
P-glycoprotein inhibitior + 0.5997 59.97%
P-glycoprotein substrate - 0.5744 57.44%
CYP3A4 substrate + 0.7263 72.63%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8507 85.07%
CYP3A4 inhibition - 0.9396 93.96%
CYP2C9 inhibition - 0.6606 66.06%
CYP2C19 inhibition - 0.5896 58.96%
CYP2D6 inhibition - 0.9258 92.58%
CYP1A2 inhibition - 0.8254 82.54%
CYP2C8 inhibition - 0.7956 79.56%
CYP inhibitory promiscuity - 0.6666 66.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5351 53.51%
Eye corrosion - 0.9237 92.37%
Eye irritation - 0.8294 82.94%
Skin irritation - 0.7523 75.23%
Skin corrosion - 0.9893 98.93%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5343 53.43%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7008 70.08%
skin sensitisation - 0.5473 54.73%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity - 0.5275 52.75%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.8520 85.20%
Acute Oral Toxicity (c) III 0.6178 61.78%
Estrogen receptor binding + 0.7055 70.55%
Androgen receptor binding + 0.6641 66.41%
Thyroid receptor binding - 0.5475 54.75%
Glucocorticoid receptor binding + 0.6931 69.31%
Aromatase binding - 0.5694 56.94%
PPAR gamma + 0.5619 56.19%
Honey bee toxicity - 0.8267 82.67%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9973 99.73%

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 98.63% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.51% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.49% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.90% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.96% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.05% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.52% 91.11%
CHEMBL236 P41143 Delta opioid receptor 90.46% 99.35%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.40% 82.69%
CHEMBL226 P30542 Adenosine A1 receptor 90.07% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.90% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 88.72% 98.10%
CHEMBL2996 Q05655 Protein kinase C delta 88.27% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.97% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.88% 100.00%
CHEMBL3837 P07711 Cathepsin L 85.49% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 84.13% 94.75%
CHEMBL202 P00374 Dihydrofolate reductase 83.71% 89.92%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.43% 97.29%
CHEMBL221 P23219 Cyclooxygenase-1 83.16% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.06% 90.71%
CHEMBL268 P43235 Cathepsin K 82.07% 96.85%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.00% 89.05%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.99% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 81.94% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.55% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.51% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.50% 100.00%
CHEMBL3921 Q9Y251 Heparanase 81.38% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.13% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.62% 93.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.24% 93.04%

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 14186071
LOTUS LTS0183246
wikiData Q104970508