(3S,6R)-3,6-dimethylundecane

Details

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Internal ID 9221e38d-af7a-4a87-8093-2600d7c409c1
Taxonomy Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
IUPAC Name (3S,6R)-3,6-dimethylundecane
SMILES (Canonical) CCCCCC(C)CCC(C)CC
SMILES (Isomeric) CCCCC[C@@H](C)CC[C@@H](C)CC
InChI InChI=1S/C13H28/c1-5-7-8-9-13(4)11-10-12(3)6-2/h12-13H,5-11H2,1-4H3/t12-,13+/m0/s1
InChI Key WLUQEGDKTQZXBV-QWHCGFSZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H28
Molecular Weight 184.36 g/mol
Exact Mass 184.219100893 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.03
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6R)-3,6-dimethylundecane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9917 99.17%
Caco-2 + 0.9423 94.23%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Lysosomes 0.5432 54.32%
OATP2B1 inhibitior - 0.8417 84.17%
OATP1B1 inhibitior + 0.9329 93.29%
OATP1B3 inhibitior + 0.9471 94.71%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.8126 81.26%
P-glycoprotein inhibitior - 0.9391 93.91%
P-glycoprotein substrate - 0.8506 85.06%
CYP3A4 substrate - 0.6965 69.65%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate - 0.7243 72.43%
CYP3A4 inhibition - 0.9842 98.42%
CYP2C9 inhibition - 0.9267 92.67%
CYP2C19 inhibition - 0.9483 94.83%
CYP2D6 inhibition - 0.9386 93.86%
CYP1A2 inhibition - 0.6549 65.49%
CYP2C8 inhibition - 0.9695 96.95%
CYP inhibitory promiscuity - 0.7959 79.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.6062 60.62%
Eye corrosion + 0.9906 99.06%
Eye irritation + 0.9686 96.86%
Skin irritation + 0.8624 86.24%
Skin corrosion - 0.9704 97.04%
Ames mutagenesis - 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6322 63.22%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.6685 66.85%
skin sensitisation + 0.9268 92.68%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity - 0.9086 90.86%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.6362 63.62%
Acute Oral Toxicity (c) III 0.5369 53.69%
Estrogen receptor binding - 0.8434 84.34%
Androgen receptor binding - 0.8194 81.94%
Thyroid receptor binding - 0.6397 63.97%
Glucocorticoid receptor binding - 0.8735 87.35%
Aromatase binding - 0.8192 81.92%
PPAR gamma - 0.9170 91.70%
Honey bee toxicity - 0.9863 98.63%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity - 0.5166 51.66%
Fish aquatic toxicity + 0.9752 97.52%

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 95.05% 97.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.77% 92.86%
CHEMBL2581 P07339 Cathepsin D 93.31% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.23% 97.29%
CHEMBL1907 P15144 Aminopeptidase N 90.58% 93.31%
CHEMBL2885 P07451 Carbonic anhydrase III 89.94% 87.45%
CHEMBL230 P35354 Cyclooxygenase-2 89.07% 89.63%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.97% 85.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.52% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.40% 96.09%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 85.24% 90.24%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.19% 91.81%
CHEMBL2996 Q05655 Protein kinase C delta 84.70% 97.79%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.02% 92.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.17% 99.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.20% 97.23%

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.
Panax ginseng

Cross-Links

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PubChem 96566694
NPASS NPC249523