2,6,10,14-Tetramethylhexadeca-6,10,15-triene-2,3,12,14-tetrol

Details

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Internal ID c15e4774-3c17-44fb-93a8-9a555f94d426
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 2,6,10,14-tetramethylhexadeca-6,10,15-triene-2,3,12,14-tetrol
SMILES (Canonical) CC(=CCCC(=CC(CC(C)(C=C)O)O)C)CCC(C(C)(C)O)O
SMILES (Isomeric) CC(=CCCC(=CC(CC(C)(C=C)O)O)C)CCC(C(C)(C)O)O
InChI InChI=1S/C20H36O4/c1-7-20(6,24)14-17(21)13-16(3)10-8-9-15(2)11-12-18(22)19(4,5)23/h7,9,13,17-18,21-24H,1,8,10-12,14H2,2-6H3
InChI Key DUKIIUKDKITKSX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H36O4
Molecular Weight 340.50 g/mol
Exact Mass 340.26135963 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.26
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,6,10,14-Tetramethylhexadeca-6,10,15-triene-2,3,12,14-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8734 87.34%
Caco-2 - 0.5616 56.16%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4920 49.20%
OATP2B1 inhibitior - 0.8542 85.42%
OATP1B1 inhibitior + 0.9123 91.23%
OATP1B3 inhibitior + 0.9384 93.84%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5065 50.65%
P-glycoprotein inhibitior - 0.8519 85.19%
P-glycoprotein substrate - 0.8038 80.38%
CYP3A4 substrate + 0.5659 56.59%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.7542 75.42%
CYP3A4 inhibition - 0.8234 82.34%
CYP2C9 inhibition - 0.7309 73.09%
CYP2C19 inhibition - 0.6944 69.44%
CYP2D6 inhibition - 0.9144 91.44%
CYP1A2 inhibition - 0.7343 73.43%
CYP2C8 inhibition - 0.8306 83.06%
CYP inhibitory promiscuity - 0.8931 89.31%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.7050 70.50%
Eye corrosion - 0.9611 96.11%
Eye irritation - 0.9192 91.92%
Skin irritation + 0.5082 50.82%
Skin corrosion - 0.9704 97.04%
Ames mutagenesis - 0.6854 68.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4597 45.97%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.5037 50.37%
skin sensitisation - 0.5378 53.78%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity - 0.7830 78.30%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.5724 57.24%
Acute Oral Toxicity (c) III 0.6274 62.74%
Estrogen receptor binding - 0.5434 54.34%
Androgen receptor binding - 0.6496 64.96%
Thyroid receptor binding + 0.6211 62.11%
Glucocorticoid receptor binding + 0.6447 64.47%
Aromatase binding - 0.4874 48.74%
PPAR gamma + 0.7002 70.02%
Honey bee toxicity - 0.6909 69.09%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9491 94.91%

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 94.64% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.40% 94.73%
CHEMBL2039 P27338 Monoamine oxidase B 92.36% 92.51%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.49% 92.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.09% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.89% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.61% 96.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.65% 90.93%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.40% 97.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.84% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.69% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.30% 85.14%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.88% 92.68%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.14% 97.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.08% 95.89%

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.
Geigeria burkei
Geigeria ornativa

Cross-Links

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PubChem 129681884
LOTUS LTS0201774
wikiData Q104989291