3-Hydroxy-beta-ionol

Details

• Internal ID: 5ce30c99-7e35-4432-9c84-4484d39eb79a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol
• SMILES (Canonical): CC1=C(C(CCC1O)(C)C)C=CC(C)O
• SMILES (Isomeric): CC1=C(C(CCC1O)(C)C)/C=C/C(C)O
• InChI: InChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,12,14-15H,7-8H2,1-4H3/b6-5+
• InChI Key: OFNWHGQGQMQIGF-AATRIKPKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• SCHEMBL11883924
• OFNWHGQGQMQIGF-AATRIKPKSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8110	81.10%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5691	56.91%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9159	91.59%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8249	82.49%
P-glycoprotein inhibitior	-	0.9641	96.41%
P-glycoprotein substrate	-	0.9096	90.96%
CYP3A4 substrate	-	0.5382	53.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7617	76.17%
CYP3A4 inhibition	-	0.8171	81.71%
CYP2C9 inhibition	-	0.8977	89.77%
CYP2C19 inhibition	-	0.8814	88.14%
CYP2D6 inhibition	-	0.9182	91.82%
CYP1A2 inhibition	-	0.8695	86.95%
CYP2C8 inhibition	-	0.9117	91.17%
CYP inhibitory promiscuity	-	0.8151	81.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8128	81.28%
Carcinogenicity (trinary)	Non-required	0.5887	58.87%
Eye corrosion	-	0.9634	96.34%
Eye irritation	-	0.6893	68.93%
Skin irritation	+	0.6655	66.55%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6599	65.99%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5095	50.95%
skin sensitisation	+	0.8723	87.23%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7016	70.16%
Acute Oral Toxicity (c)	III	0.8209	82.09%
Estrogen receptor binding	-	0.9452	94.52%
Androgen receptor binding	-	0.8627	86.27%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.8739	87.39%
Aromatase binding	-	0.8946	89.46%
PPAR gamma	-	0.8402	84.02%
Honey bee toxicity	-	0.8995	89.95%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.8141	81.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	94.61%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.46%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	90.18%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.19%	96.09%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.87%	97.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.89%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.86%	93.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.81%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.69%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.19%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.66%	97.09%

Plants that contains it

• Cydonia oblonga

Cross-Links

• PubChem: 14565843
• LOTUS: LTS0258670
• wikiData: Q104253986