(r)-Lavandulyl (r)-2-methylbutanoate

Details

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Internal ID edca87c1-9b8b-47de-84d9-fe2404d2fcbc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
IUPAC Name [(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OCC(CC=C(C)C)C(=C)C
SMILES (Isomeric) CC[C@@H](C)C(=O)OC[C@H](CC=C(C)C)C(=C)C
InChI InChI=1S/C15H26O2/c1-7-13(6)15(16)17-10-14(12(4)5)9-8-11(2)3/h8,13-14H,4,7,9-10H2,1-3,5-6H3/t13-,14+/m1/s1
InChI Key WBUQEUATHWMFQO-KGLIPLIRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O2
Molecular Weight 238.37 g/mol
Exact Mass 238.193280068 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.12
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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WBUQEUATHWMFQO-KGLIPLIRSA-N
(r)-lavandulyl (r)-2-methylbutanoate
(R)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl (R)-2-methylbutanoate
850313-17-6

2D Structure

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2D Structure of (r)-Lavandulyl (r)-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 + 0.8502 85.02%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5378 53.78%
OATP2B1 inhibitior - 0.8523 85.23%
OATP1B1 inhibitior + 0.8972 89.72%
OATP1B3 inhibitior + 0.9059 90.59%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7585 75.85%
P-glycoprotein inhibitior - 0.8954 89.54%
P-glycoprotein substrate - 0.9231 92.31%
CYP3A4 substrate - 0.5681 56.81%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.8761 87.61%
CYP3A4 inhibition - 0.9110 91.10%
CYP2C9 inhibition - 0.8681 86.81%
CYP2C19 inhibition - 0.8485 84.85%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition - 0.7663 76.63%
CYP2C8 inhibition - 0.9392 93.92%
CYP inhibitory promiscuity - 0.6916 69.16%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5274 52.74%
Carcinogenicity (trinary) Non-required 0.5440 54.40%
Eye corrosion + 0.6945 69.45%
Eye irritation + 0.9126 91.26%
Skin irritation + 0.7782 77.82%
Skin corrosion - 0.9694 96.94%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5548 55.48%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.6026 60.26%
skin sensitisation + 0.5719 57.19%
Respiratory toxicity - 0.8000 80.00%
Reproductive toxicity - 0.9444 94.44%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.5913 59.13%
Acute Oral Toxicity (c) IV 0.5800 58.00%
Estrogen receptor binding - 0.6057 60.57%
Androgen receptor binding - 0.7451 74.51%
Thyroid receptor binding - 0.7828 78.28%
Glucocorticoid receptor binding - 0.7995 79.95%
Aromatase binding - 0.8272 82.72%
PPAR gamma - 0.7243 72.43%
Honey bee toxicity - 0.8242 82.42%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.8100 81.00%
Fish aquatic toxicity + 0.9953 99.53%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.30% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.11% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.82% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.22% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.34% 97.21%
CHEMBL221 P23219 Cyclooxygenase-1 81.51% 90.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.44% 89.34%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.78% 97.29%

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.
Artemisia douglasiana

Cross-Links

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PubChem 87232330
LOTUS LTS0087171
wikiData Q105301051