2-[(1Z,3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol

Details

• Internal ID: 01513637-05bf-4e20-a4c1-0261da27474b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[(1Z,3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol
• InChI: InChI=1S/C27H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6,30)17-15-24-19-25(28)23(5)18-26(24)29/h10,12,14-15,17-19,28-30H,7-9,11,13,16H2,1-6H3/b17-15-,21-12+,22-14+/t27-/m1/s1
• InChI Key: XWQHOLPJPWBQKN-HLSJHRDWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₃
• Molecular Weight: 412.60 g/mol
• Exact Mass: 412.29774513 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 7.37
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5248	52.48%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8379	83.79%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.8973	89.73%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9551	95.51%
P-glycoprotein inhibitior	+	0.6937	69.37%
P-glycoprotein substrate	-	0.8423	84.23%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7200	72.00%
CYP3A4 inhibition	+	0.5697	56.97%
CYP2C9 inhibition	-	0.7419	74.19%
CYP2C19 inhibition	-	0.6808	68.08%
CYP2D6 inhibition	-	0.9014	90.14%
CYP1A2 inhibition	-	0.6476	64.76%
CYP2C8 inhibition	-	0.6860	68.60%
CYP inhibitory promiscuity	-	0.6135	61.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7339	73.39%
Carcinogenicity (trinary)	Non-required	0.6643	66.43%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.8991	89.91%
Skin irritation	-	0.6769	67.69%
Skin corrosion	-	0.9719	97.19%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8306	83.06%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5801	58.01%
skin sensitisation	+	0.7106	71.06%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5956	59.56%
Acute Oral Toxicity (c)	III	0.7381	73.81%
Estrogen receptor binding	+	0.7545	75.45%
Androgen receptor binding	-	0.5652	56.52%
Thyroid receptor binding	+	0.7728	77.28%
Glucocorticoid receptor binding	+	0.6723	67.23%
Aromatase binding	+	0.6467	64.67%
PPAR gamma	+	0.8394	83.94%
Honey bee toxicity	-	0.8421	84.21%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9954	99.54%

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	97.51%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.41%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.81%	92.08%
CHEMBL2581	P07339	Cathepsin D	93.68%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.26%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.15%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.44%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.98%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.54%	90.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.98%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162995646
• LOTUS: LTS0068588
• wikiData: Q105343714