4-Hydroxy-farnesol acetate

Details

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Internal ID ad5fdf48-d8e1-4d2f-b634-185cdd1806f3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate
SMILES (Canonical) CC(=CCCC(=CCC(C(=CCOC(=O)C)C)O)C)C
SMILES (Isomeric) CC(=CCCC(=CCC(C(=CCOC(=O)C)C)O)C)C
InChI InChI=1S/C17H28O3/c1-13(2)7-6-8-14(3)9-10-17(19)15(4)11-12-20-16(5)18/h7,9,11,17,19H,6,8,10,12H2,1-5H3
InChI Key HQXONOCSVSHTIU-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C17H28O3
Molecular Weight 280.40 g/mol
Exact Mass 280.20384475 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.94
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-Hydroxy-farnesol acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9847 98.47%
Caco-2 + 0.7137 71.37%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8342 83.42%
OATP2B1 inhibitior - 0.8540 85.40%
OATP1B1 inhibitior + 0.9268 92.68%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7418 74.18%
P-glycoprotein inhibitior - 0.8634 86.34%
P-glycoprotein substrate - 0.9358 93.58%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8520 85.20%
CYP3A4 inhibition - 0.8825 88.25%
CYP2C9 inhibition - 0.8576 85.76%
CYP2C19 inhibition - 0.8863 88.63%
CYP2D6 inhibition - 0.9149 91.49%
CYP1A2 inhibition - 0.7701 77.01%
CYP2C8 inhibition - 0.9290 92.90%
CYP inhibitory promiscuity - 0.8200 82.00%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.6742 67.42%
Eye corrosion - 0.7396 73.96%
Eye irritation - 0.7106 71.06%
Skin irritation + 0.5226 52.26%
Skin corrosion - 0.9855 98.55%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3744 37.44%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation + 0.6424 64.24%
Respiratory toxicity - 0.7667 76.67%
Reproductive toxicity - 0.8561 85.61%
Mitochondrial toxicity - 0.9000 90.00%
Nephrotoxicity + 0.6671 66.71%
Acute Oral Toxicity (c) IV 0.5011 50.11%
Estrogen receptor binding - 0.5564 55.64%
Androgen receptor binding - 0.8133 81.33%
Thyroid receptor binding - 0.5994 59.94%
Glucocorticoid receptor binding + 0.6103 61.03%
Aromatase binding + 0.5517 55.17%
PPAR gamma + 0.5364 53.64%
Honey bee toxicity - 0.8482 84.82%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9504 95.04%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.71% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.59% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.82% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 86.41% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.39% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.63% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 84.45% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.05% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 83.79% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.11% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.44% 89.50%

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.
Tanacetum odessanum

Cross-Links

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PubChem 129829831
LOTUS LTS0150405
wikiData Q105032487