3-Hydroxy-7,8-dihydro-beta-ionol

Details

• Internal ID: 95a03722-1cfc-4c34-a32c-fd4448da658b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-2-en-1-ol
• SMILES (Canonical): CC1=CC(CC(C1C#CC(C)O)(C)C)O
• SMILES (Isomeric): CC1=CC(CC(C1C#CC(C)O)(C)C)O
• InChI: InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10-12,14-15H,8H2,1-4H3
• InChI Key: GGHORLDEHPNAFJ-UHFFFAOYSA-N
• Popularity: 1 reference 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: 1.50
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 4-(3-Hydroxy-1-butynyl)-3,5,5-trimethyl-2-cyclohexen-1-ol
• CHEBI:177379
• GGHORLDEHPNAFJ-UHFFFAOYSA-N
• 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-2-en-1-ol
• 3-Hydroxy-7,8-dihydro-beta-ionol
• 4-(3-Hydroxy-1-butynyl)-3,5,5-trimethyl-2-cyclohexen-1-ol #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.6490	64.90%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5489	54.89%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9250	92.50%
OATP1B3 inhibitior	+	0.9660	96.60%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9167	91.67%
P-glycoprotein inhibitior	-	0.9580	95.80%
P-glycoprotein substrate	-	0.8691	86.91%
CYP3A4 substrate	+	0.5055	50.55%
CYP2C9 substrate	-	0.5832	58.32%
CYP2D6 substrate	-	0.7655	76.55%
CYP3A4 inhibition	-	0.7044	70.44%
CYP2C9 inhibition	-	0.8158	81.58%
CYP2C19 inhibition	-	0.5736	57.36%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	-	0.8362	83.62%
CYP2C8 inhibition	-	0.9361	93.61%
CYP inhibitory promiscuity	-	0.6625	66.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6565	65.65%
Carcinogenicity (trinary)	Non-required	0.5507	55.07%
Eye corrosion	-	0.9521	95.21%
Eye irritation	-	0.5965	59.65%
Skin irritation	-	0.5452	54.52%
Skin corrosion	-	0.9005	90.05%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5652	56.52%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5978	59.78%
skin sensitisation	+	0.9086	90.86%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6508	65.08%
Acute Oral Toxicity (c)	III	0.7961	79.61%
Estrogen receptor binding	-	0.9073	90.73%
Androgen receptor binding	-	0.7456	74.56%
Thyroid receptor binding	-	0.5827	58.27%
Glucocorticoid receptor binding	-	0.5552	55.52%
Aromatase binding	-	0.8418	84.18%
PPAR gamma	-	0.8502	85.02%
Honey bee toxicity	-	0.8775	87.75%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8093	80.93%

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	98.65%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.34%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.73%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.65%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.54%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.07%	97.25%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.02%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.25%	94.45%

Plants that contains it

• Crocus sativus

Cross-Links

• PubChem: 519379
• NPASS: NPC286849