Lavendiol

Details

• Internal ID: ffb4d797-e83a-4507-a64f-2950c209cdff
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one
• SMILES (Canonical): CC=CC=CC=CC(=O)C(C)C(CCO)O
• SMILES (Isomeric): C/C=C/C=C/C=C/C(=O)C(C)[C@H](CCO)O
• InChI: InChI=1S/C13H20O3/c1-3-4-5-6-7-8-12(15)11(2)13(16)9-10-14/h3-8,11,13-14,16H,9-10H2,1-2H3/b4-3+,6-5+,8-7+/t11?,13-/m0/s1
• InChI Key: AHQBPWBTLZUYGY-KFAZBBEMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• CHEBI:156316
• (3S,6E,8E,10E)-1,3-dihydroxy-4-methyl-6,8,10-dodecatrien-5-one
• (3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9707	97.07%
Caco-2	+	0.5386	53.86%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7120	71.20%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7838	78.38%
BSEP inhibitior	-	0.8592	85.92%
P-glycoprotein inhibitior	-	0.9820	98.20%
P-glycoprotein substrate	-	0.8930	89.30%
CYP3A4 substrate	-	0.6445	64.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8796	87.96%
CYP3A4 inhibition	-	0.7567	75.67%
CYP2C9 inhibition	-	0.8953	89.53%
CYP2C19 inhibition	-	0.9106	91.06%
CYP2D6 inhibition	-	0.9033	90.33%
CYP1A2 inhibition	-	0.6816	68.16%
CYP2C8 inhibition	-	0.9781	97.81%
CYP inhibitory promiscuity	-	0.8875	88.75%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.7815	78.15%
Eye corrosion	-	0.7405	74.05%
Eye irritation	-	0.9362	93.62%
Skin irritation	-	0.5467	54.67%
Skin corrosion	-	0.7641	76.41%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5422	54.22%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5289	52.89%
skin sensitisation	-	0.7830	78.30%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.9465	94.65%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.5683	56.83%
Acute Oral Toxicity (c)	III	0.6059	60.59%
Estrogen receptor binding	-	0.6690	66.90%
Androgen receptor binding	-	0.7556	75.56%
Thyroid receptor binding	-	0.6102	61.02%
Glucocorticoid receptor binding	+	0.5586	55.86%
Aromatase binding	-	0.6096	60.96%
PPAR gamma	-	0.6442	64.42%
Honey bee toxicity	-	0.9257	92.57%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.8632	86.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.96%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.58%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.51%	98.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.40%	89.34%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.89%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	83.30%	87.45%
CHEMBL4072	P07858	Cathepsin B	82.74%	93.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.67%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.39%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.15%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	82.14%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.05%	86.92%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.91%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684499
• LOTUS: LTS0143537
• wikiData: Q104912398