(Z)-2-[(E)-6-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]but-2-ene-1,4-diol

Details

• Internal ID: 8389fa31-1ea3-47c3-8264-4b231e6e701c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Retinoids
• IUPAC Name: (Z)-2-[(E)-6-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]but-2-ene-1,4-diol
• InChI: InChI=1S/C20H34O2/c1-16(7-5-9-18(15-22)12-14-21)10-11-19-17(2)8-6-13-20(19,3)4/h7,12,19,21-22H,2,5-6,8-11,13-15H2,1,3-4H3/b16-7+,18-12-/t19-/m0/s1
• InChI Key: OUSXIKYFTOBMMD-CIHYEOMQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.79
• H-Bond Acceptor: 2
• 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	+	0.9775	97.75%
Caco-2	+	0.6844	68.44%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6012	60.12%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8342	83.42%
OATP1B3 inhibitior	+	0.8203	82.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6093	60.93%
BSEP inhibitior	+	0.6972	69.72%
P-glycoprotein inhibitior	-	0.7601	76.01%
P-glycoprotein substrate	-	0.7290	72.90%
CYP3A4 substrate	+	0.5930	59.30%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.7754	77.54%
CYP3A4 inhibition	-	0.6816	68.16%
CYP2C9 inhibition	-	0.7964	79.64%
CYP2C19 inhibition	-	0.8054	80.54%
CYP2D6 inhibition	-	0.8962	89.62%
CYP1A2 inhibition	-	0.8809	88.09%
CYP2C8 inhibition	-	0.6355	63.55%
CYP inhibitory promiscuity	-	0.7262	72.62%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6391	63.91%
Eye corrosion	-	0.9125	91.25%
Eye irritation	-	0.8689	86.89%
Skin irritation	-	0.7249	72.49%
Skin corrosion	-	0.9768	97.68%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6742	67.42%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.6621	66.21%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6997	69.97%
Acute Oral Toxicity (c)	III	0.6015	60.15%
Estrogen receptor binding	-	0.5826	58.26%
Androgen receptor binding	-	0.5684	56.84%
Thyroid receptor binding	+	0.6623	66.23%
Glucocorticoid receptor binding	+	0.6121	61.21%
Aromatase binding	-	0.4874	48.74%
PPAR gamma	+	0.7078	70.78%
Honey bee toxicity	-	0.8405	84.05%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9931	99.31%

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	96.37%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.43%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.63%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.09%	94.45%
CHEMBL233	P35372	Mu opioid receptor	88.02%	97.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.64%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.15%	100.00%
CHEMBL325	Q13547	Histone deacetylase 1	86.11%	95.92%
CHEMBL1977	P11473	Vitamin D receptor	85.24%	99.43%
CHEMBL1937	Q92769	Histone deacetylase 2	84.28%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.39%	97.09%

Plants that contains it

• Ophryosporus floribundus

Cross-Links

• PubChem: 14706918
• LOTUS: LTS0083777
• wikiData: Q105200412