2-[6-(5,5-Dimethyl-1-oxaspiro[2.5]octan-4-yl)-4-methylhex-3-enyl]but-2-ene-1,4-diol

Details

• Internal ID: ce9ac3b0-1720-4e98-877d-7787ba008104
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Retinoids
• IUPAC Name: 2-[6-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)-4-methylhex-3-enyl]but-2-ene-1,4-diol
• InChI: InChI=1S/C20H34O3/c1-16(6-4-7-17(14-22)10-13-21)8-9-18-19(2,3)11-5-12-20(18)15-23-20/h6,10,18,21-22H,4-5,7-9,11-15H2,1-3H3
• InChI Key: HCTIHTHZIMJNAG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.00
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9636	96.36%
Caco-2	+	0.6079	60.79%
Blood Brain Barrier	+	0.6135	61.35%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5949	59.49%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8443	84.43%
OATP1B3 inhibitior	+	0.9325	93.25%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6041	60.41%
BSEP inhibitior	+	0.7248	72.48%
P-glycoprotein inhibitior	-	0.8288	82.88%
P-glycoprotein substrate	-	0.7426	74.26%
CYP3A4 substrate	+	0.6180	61.80%
CYP2C9 substrate	-	0.7982	79.82%
CYP2D6 substrate	-	0.7820	78.20%
CYP3A4 inhibition	-	0.5573	55.73%
CYP2C9 inhibition	-	0.7030	70.30%
CYP2C19 inhibition	-	0.7287	72.87%
CYP2D6 inhibition	-	0.9037	90.37%
CYP1A2 inhibition	-	0.7803	78.03%
CYP2C8 inhibition	-	0.7098	70.98%
CYP inhibitory promiscuity	-	0.7532	75.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6017	60.17%
Eye corrosion	-	0.9692	96.92%
Eye irritation	-	0.7844	78.44%
Skin irritation	-	0.7555	75.55%
Skin corrosion	-	0.9546	95.46%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5113	51.13%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	+	0.4814	48.14%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.4875	48.75%
Acute Oral Toxicity (c)	III	0.5629	56.29%
Estrogen receptor binding	+	0.6181	61.81%
Androgen receptor binding	-	0.5717	57.17%
Thyroid receptor binding	+	0.7687	76.87%
Glucocorticoid receptor binding	+	0.5569	55.69%
Aromatase binding	+	0.6103	61.03%
PPAR gamma	+	0.6386	63.86%
Honey bee toxicity	-	0.8241	82.41%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9181	91.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.38%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.69%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.41%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.53%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.17%	100.00%
CHEMBL233	P35372	Mu opioid receptor	87.01%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.55%	94.45%
CHEMBL325	Q13547	Histone deacetylase 1	85.46%	95.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.60%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.63%	98.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.56%	89.34%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.47%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.16%	96.61%

Plants that contains it

• Ophryosporus floribundus

Cross-Links

• PubChem: 163025405
• LOTUS: LTS0170967
• wikiData: Q105025977