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[6-(5,6-Dimethylheptan-2-yl)-3a,5a-dimethyl-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 40d56b15-e116-4933-a097-77c8b54bd696
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name [6-(5,6-dimethylheptan-2-yl)-3a,5a-dimethyl-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) CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC4COC(=O)C)C)C
SMILES (Isomeric) CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC4COC(=O)C)C)C
InChI InChI=1S/C30H52O2/c1-19(2)20(3)8-9-21(4)25-12-13-27-24-10-11-26-23(18-32-22(5)31)14-16-30(26,7)28(24)15-17-29(25,27)6/h19-21,23-28H,8-18H2,1-7H3
InChI Key PLSCAJJOERSEJZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O2
Molecular Weight 444.70 g/mol
Exact Mass 444.396730897 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 10.20
Atomic LogP (AlogP) 8.14
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 [6-(5,6-Dimethylheptan-2-yl)-3a,5a-dimethyl-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 - 0.6217 62.17%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6257 62.57%
OATP2B1 inhibitior - 0.5734 57.34%
OATP1B1 inhibitior + 0.8670 86.70%
OATP1B3 inhibitior + 0.8480 84.80%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.8838 88.38%
P-glycoprotein inhibitior + 0.5767 57.67%
P-glycoprotein substrate - 0.7016 70.16%
CYP3A4 substrate + 0.7185 71.85%
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 - 0.8169 81.69%
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 - 0.8543 85.43%
Skin irritation - 0.7523 75.23%
Skin corrosion - 0.9893 98.93%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5559 55.59%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7080 70.80%
skin sensitisation - 0.5473 54.73%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity - 0.5275 52.75%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.8022 80.22%
Acute Oral Toxicity (c) III 0.6178 61.78%
Estrogen receptor binding + 0.7132 71.32%
Androgen receptor binding + 0.6905 69.05%
Thyroid receptor binding - 0.5280 52.80%
Glucocorticoid receptor binding + 0.6544 65.44%
Aromatase binding - 0.5489 54.89%
PPAR gamma + 0.5371 53.71%
Honey bee toxicity - 0.7441 74.41%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5555 55.55%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.88% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.51% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.61% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.25% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.26% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.09% 95.89%
CHEMBL233 P35372 Mu opioid receptor 87.67% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.20% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.88% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.80% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 86.07% 90.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.86% 93.04%
CHEMBL236 P41143 Delta opioid receptor 84.12% 99.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.25% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 82.57% 98.10%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.56% 89.05%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.55% 89.50%
CHEMBL3837 P07711 Cathepsin L 82.43% 96.61%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.23% 95.71%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.00% 92.78%
CHEMBL340 P08684 Cytochrome P450 3A4 81.98% 91.19%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.62% 85.31%
CHEMBL202 P00374 Dihydrofolate reductase 81.54% 89.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.95% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.95% 96.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.21% 96.61%

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 14186079
LOTUS LTS0188021
wikiData Q105211180