2-[(3R)-3-hydroxy-3,7-dimethyloct-6-enyl]benzene-1,4-diol

Details

• Internal ID: 8c7c08da-6b91-4311-abe2-1467dafc6e29
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones
• IUPAC Name: 2-[(3R)-3-hydroxy-3,7-dimethyloct-6-enyl]benzene-1,4-diol
• InChI: InChI=1S/C16H24O3/c1-12(2)5-4-9-16(3,19)10-8-13-11-14(17)6-7-15(13)18/h5-7,11,17-19H,4,8-10H2,1-3H3/t16-/m1/s1
• InChI Key: YCQASRKFQYMOAM-MRXNPFEDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7226	72.26%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8379	83.79%
OATP2B1 inhibitior	-	0.7204	72.04%
OATP1B1 inhibitior	+	0.8797	87.97%
OATP1B3 inhibitior	+	0.9576	95.76%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5623	56.23%
P-glycoprotein inhibitior	-	0.9472	94.72%
P-glycoprotein substrate	-	0.8574	85.74%
CYP3A4 substrate	-	0.5681	56.81%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.6691	66.91%
CYP3A4 inhibition	+	0.5887	58.87%
CYP2C9 inhibition	-	0.6751	67.51%
CYP2C19 inhibition	-	0.5723	57.23%
CYP2D6 inhibition	-	0.8917	89.17%
CYP1A2 inhibition	-	0.5832	58.32%
CYP2C8 inhibition	-	0.6258	62.58%
CYP inhibitory promiscuity	-	0.5100	51.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7539	75.39%
Carcinogenicity (trinary)	Non-required	0.6592	65.92%
Eye corrosion	-	0.9843	98.43%
Eye irritation	+	0.5761	57.61%
Skin irritation	-	0.6285	62.85%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5240	52.40%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5769	57.69%
skin sensitisation	+	0.6440	64.40%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7178	71.78%
Acute Oral Toxicity (c)	III	0.7410	74.10%
Estrogen receptor binding	+	0.6546	65.46%
Androgen receptor binding	+	0.7123	71.23%
Thyroid receptor binding	+	0.6366	63.66%
Glucocorticoid receptor binding	+	0.6764	67.64%
Aromatase binding	-	0.6446	64.46%
PPAR gamma	+	0.7674	76.74%
Honey bee toxicity	-	0.8905	89.05%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9960	99.60%

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	99.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.25%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.19%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.35%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.00%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.07%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.58%	83.57%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.26%	90.93%

Plants that contains it

• Mesua ferrea

Cross-Links

• PubChem: 162946344
• LOTUS: LTS0220051
• wikiData: Q105304405