2,6,10,14-Tetramethylheptadecane

Details

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Internal ID a652a0dc-6ea8-4db5-bb14-4119eff32069
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
IUPAC Name 2,6,10,14-tetramethylheptadecane
SMILES (Canonical) CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
SMILES (Isomeric) CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChI InChI=1S/C21H44/c1-7-11-19(4)14-9-15-21(6)17-10-16-20(5)13-8-12-18(2)3/h18-21H,7-17H2,1-6H3
InChI Key CIGFWENQAXVDOM-UHFFFAOYSA-N
Popularity 19 references in papers

Physical and Chemical Properties

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Molecular Formula C21H44
Molecular Weight 296.60 g/mol
Exact Mass 296.344301404 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 10.40
Atomic LogP (AlogP) 7.86
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 14

Synonyms

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18344-37-1
Heptadecane, 2,6,10,14-tetramethyl-
CHEBI:84229
DTXSID80880746
CIGFWENQAXVDOM-UHFFFAOYSA-N
FT-0729559
Q27157599

2D Structure

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2D Structure of 2,6,10,14-Tetramethylheptadecane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9924 99.24%
Caco-2 + 0.8288 82.88%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.7857 78.57%
Subcellular localzation Lysosomes 0.4437 44.37%
OATP2B1 inhibitior - 0.8490 84.90%
OATP1B1 inhibitior + 0.9700 97.00%
OATP1B3 inhibitior + 0.9500 95.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6387 63.87%
P-glycoprotein inhibitior - 0.8526 85.26%
P-glycoprotein substrate - 0.8092 80.92%
CYP3A4 substrate - 0.7124 71.24%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate - 0.7243 72.43%
CYP3A4 inhibition - 0.9872 98.72%
CYP2C9 inhibition - 0.9221 92.21%
CYP2C19 inhibition - 0.9470 94.70%
CYP2D6 inhibition - 0.9457 94.57%
CYP1A2 inhibition - 0.6898 68.98%
CYP2C8 inhibition - 0.9892 98.92%
CYP inhibitory promiscuity - 0.8241 82.41%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.6183 61.83%
Eye corrosion + 0.9891 98.91%
Eye irritation + 0.9373 93.73%
Skin irritation + 0.8188 81.88%
Skin corrosion - 0.9798 97.98%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5262 52.62%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation + 0.9360 93.60%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity - 0.9674 96.74%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6014 60.14%
Acute Oral Toxicity (c) IV 0.4917 49.17%
Estrogen receptor binding - 0.6341 63.41%
Androgen receptor binding - 0.9056 90.56%
Thyroid receptor binding + 0.5808 58.08%
Glucocorticoid receptor binding - 0.6199 61.99%
Aromatase binding - 0.5783 57.83%
PPAR gamma - 0.6682 66.82%
Honey bee toxicity - 0.9798 97.98%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9819 98.19%

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
CHEMBL2581 P07339 Cathepsin D 92.92% 98.95%
CHEMBL1907 P15144 Aminopeptidase N 92.02% 93.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.30% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 88.67% 89.63%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.62% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.09% 93.56%
CHEMBL2885 P07451 Carbonic anhydrase III 85.90% 87.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.18% 97.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.46% 92.86%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 82.98% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.21% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 81.03% 90.17%

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.
Angelica acutiloba
Angelica gigas
Angelica sinensis

Cross-Links

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PubChem 29036
NPASS NPC211262