4-(3-Hydroxybutyn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol

Details

• Internal ID: be369a66-8262-4ef7-852b-8260229c5e23
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol
• InChI: InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3
• InChI Key: PJYBCOAMCYWPHQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 4-(3-Hydroxybutyn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol
• EINECS 250-494-9
• 3-hydroxy-7,8-didehydro-.beta.-ionol
• 5-Megastigmen-7-yne-3,9-diol
• SCHEMBL9793387
• DTXSID10953250
• 4-(4-hydroxy-2,6,6-trimethylcyclohex-1-enyl)but-3-yn-2-ol
• 4-(3-HYDROXYBUT-1-YN-1-YL)-3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.7578	75.78%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5700	57.00%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9455	94.55%
OATP1B3 inhibitior	+	0.9598	95.98%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8075	80.75%
P-glycoprotein inhibitior	-	0.9599	95.99%
P-glycoprotein substrate	-	0.8151	81.51%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7996	79.96%
CYP2D6 substrate	-	0.7874	78.74%
CYP3A4 inhibition	-	0.7956	79.56%
CYP2C9 inhibition	-	0.8222	82.22%
CYP2C19 inhibition	-	0.5448	54.48%
CYP2D6 inhibition	-	0.9373	93.73%
CYP1A2 inhibition	-	0.8763	87.63%
CYP2C8 inhibition	-	0.9430	94.30%
CYP inhibitory promiscuity	-	0.7197	71.97%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6665	66.65%
Carcinogenicity (trinary)	Non-required	0.5829	58.29%
Eye corrosion	-	0.9574	95.74%
Eye irritation	+	0.6998	69.98%
Skin irritation	-	0.5809	58.09%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	-	0.6874	68.74%
Human Ether-a-go-go-Related Gene inhibition	-	0.6949	69.49%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5423	54.23%
skin sensitisation	+	0.8844	88.44%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7073	70.73%
Acute Oral Toxicity (c)	III	0.7784	77.84%
Estrogen receptor binding	-	0.8975	89.75%
Androgen receptor binding	-	0.7513	75.13%
Thyroid receptor binding	+	0.5310	53.10%
Glucocorticoid receptor binding	-	0.7287	72.87%
Aromatase binding	-	0.7721	77.21%
PPAR gamma	-	0.7982	79.82%
Honey bee toxicity	-	0.8633	86.33%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8865	88.65%

Targets

Proven Targets:

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	96.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	87.58%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.46%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.16%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	83.99%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.43%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.13%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	81.86%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.71%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.43%	97.25%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.05%	97.47%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 3015541
• LOTUS: LTS0091227
• wikiData: Q82932035