14-Hydroxy-2,6,10,14-tetramethylhexadeca-2,10,15-trien-5-one

Details

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Internal ID 33263829-35d5-4b7f-aa66-4fb74ded1c2c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 14-hydroxy-2,6,10,14-tetramethylhexadeca-2,10,15-trien-5-one
SMILES (Canonical) CC(CCCC(=CCCC(C)(C=C)O)C)C(=O)CC=C(C)C
SMILES (Isomeric) CC(CCCC(=CCCC(C)(C=C)O)C)C(=O)CC=C(C)C
InChI InChI=1S/C20H34O2/c1-7-20(6,22)15-9-11-17(4)10-8-12-18(5)19(21)14-13-16(2)3/h7,11,13,18,22H,1,8-10,12,14-15H2,2-6H3
InChI Key ZDDXFQXJFFBYPQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H34O2
Molecular Weight 306.50 g/mol
Exact Mass 306.255880323 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.38
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-Hydroxy-2,6,10,14-tetramethylhexadeca-2,10,15-trien-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9946 99.46%
Caco-2 + 0.5981 59.81%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5728 57.28%
OATP2B1 inhibitior - 0.8516 85.16%
OATP1B1 inhibitior + 0.9091 90.91%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8647 86.47%
P-glycoprotein inhibitior - 0.8349 83.49%
P-glycoprotein substrate - 0.8227 82.27%
CYP3A4 substrate + 0.5805 58.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8182 81.82%
CYP3A4 inhibition - 0.8061 80.61%
CYP2C9 inhibition - 0.8040 80.40%
CYP2C19 inhibition - 0.8391 83.91%
CYP2D6 inhibition - 0.9414 94.14%
CYP1A2 inhibition - 0.6153 61.53%
CYP2C8 inhibition - 0.8606 86.06%
CYP inhibitory promiscuity - 0.8998 89.98%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.6648 66.48%
Eye corrosion - 0.7618 76.18%
Eye irritation - 0.7010 70.10%
Skin irritation + 0.7323 73.23%
Skin corrosion - 0.9715 97.15%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4147 41.47%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation + 0.8282 82.82%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity - 0.7806 78.06%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity + 0.5222 52.22%
Acute Oral Toxicity (c) III 0.8847 88.47%
Estrogen receptor binding - 0.7335 73.35%
Androgen receptor binding - 0.5521 55.21%
Thyroid receptor binding + 0.6032 60.32%
Glucocorticoid receptor binding - 0.5205 52.05%
Aromatase binding - 0.8087 80.87%
PPAR gamma + 0.6652 66.52%
Honey bee toxicity - 0.8364 83.64%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9450 94.50%

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 93.98% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.44% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.23% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.90% 94.73%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.66% 85.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.97% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.57% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.82% 90.71%
CHEMBL2885 P07451 Carbonic anhydrase III 85.38% 87.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.32% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.01% 97.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.83% 97.29%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 82.79% 92.26%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.56% 91.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.81% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.23% 91.07%

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.
Helichrysum oreophilum

Cross-Links

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PubChem 162843825
LOTUS LTS0178765
wikiData Q105372109