(S)-8-Oxolinalool

Details

• Internal ID: d1312260-8d12-47bf-a0b2-9c57a18718f9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienal
• SMILES (Canonical): CC(=CCCC(C)(C=C)O)C=O
• SMILES (Isomeric): C/C(=C\CC[C@@](C)(C=C)O)/C=O
• InChI: InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+/t10-/m1/s1
• InChI Key: HRVZNWRZLYDLBU-OLKPEBQYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.7261	72.61%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5087	50.87%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9216	92.16%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8758	87.58%
P-glycoprotein inhibitior	-	0.9836	98.36%
P-glycoprotein substrate	-	0.9437	94.37%
CYP3A4 substrate	-	0.5548	55.48%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.8483	84.83%
CYP3A4 inhibition	-	0.7825	78.25%
CYP2C9 inhibition	-	0.8909	89.09%
CYP2C19 inhibition	-	0.8602	86.02%
CYP2D6 inhibition	-	0.9221	92.21%
CYP1A2 inhibition	-	0.6853	68.53%
CYP2C8 inhibition	-	0.9406	94.06%
CYP inhibitory promiscuity	-	0.9003	90.03%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.6482	64.82%
Eye corrosion	-	0.6503	65.03%
Eye irritation	+	0.9189	91.89%
Skin irritation	+	0.7751	77.51%
Skin corrosion	-	0.7312	73.12%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6819	68.19%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5549	55.49%
skin sensitisation	+	0.9332	93.32%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.8799	87.99%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5845	58.45%
Acute Oral Toxicity (c)	III	0.5608	56.08%
Estrogen receptor binding	-	0.8879	88.79%
Androgen receptor binding	-	0.9023	90.23%
Thyroid receptor binding	-	0.8044	80.44%
Glucocorticoid receptor binding	-	0.6295	62.95%
Aromatase binding	-	0.8786	87.86%
PPAR gamma	-	0.7673	76.73%
Honey bee toxicity	-	0.8313	83.13%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.6780	67.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.99%	90.93%
CHEMBL3401	O75469	Pregnane X receptor	88.42%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.57%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.32%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.19%	99.17%

Plants that contains it

• Actinidia arguta
• Delphinium grandiflorum var. fangshanense
• Harungana madagascariensis
• Sesamoides interrupta
• Uncaria tomentosa
• Vasconcellea pubescens

Cross-Links

• PubChem: 101794462
• NPASS: NPC307292
• LOTUS: LTS0193822
• wikiData: Q105032863