(3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol

Details

• Internal ID: f59212bd-64e6-417f-9dc5-0f0f0bf6bb96
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (3R,4R,7S,11R)-3,7,11,15-tetramethylhexadec-1-ene-3,4-diol
• InChI: InChI=1S/C20H40O2/c1-7-20(6,22)19(21)15-14-18(5)13-9-12-17(4)11-8-10-16(2)3/h7,16-19,21-22H,1,8-15H2,2-6H3/t17-,18+,19-,20-/m1/s1
• InChI Key: AIGNAKDHCZHHSV-IYWMVGAKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₄₀O₂
• Molecular Weight: 312.50 g/mol
• Exact Mass: 312.302830514 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 5.33
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9753	97.53%
Caco-2	-	0.5926	59.26%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5380	53.80%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9486	94.86%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9040	90.40%
P-glycoprotein inhibitior	-	0.8678	86.78%
P-glycoprotein substrate	-	0.7857	78.57%
CYP3A4 substrate	-	0.5590	55.90%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.7644	76.44%
CYP3A4 inhibition	-	0.8657	86.57%
CYP2C9 inhibition	-	0.8071	80.71%
CYP2C19 inhibition	-	0.7269	72.69%
CYP2D6 inhibition	-	0.9320	93.20%
CYP1A2 inhibition	-	0.5151	51.51%
CYP2C8 inhibition	-	0.9402	94.02%
CYP inhibitory promiscuity	-	0.8994	89.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.7496	74.96%
Eye corrosion	-	0.7449	74.49%
Eye irritation	-	0.8784	87.84%
Skin irritation	+	0.5836	58.36%
Skin corrosion	-	0.9637	96.37%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5101	51.01%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.8483	84.83%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.7941	79.41%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6622	66.22%
Acute Oral Toxicity (c)	III	0.8662	86.62%
Estrogen receptor binding	-	0.6992	69.92%
Androgen receptor binding	-	0.8279	82.79%
Thyroid receptor binding	+	0.7393	73.93%
Glucocorticoid receptor binding	+	0.7005	70.05%
Aromatase binding	-	0.4858	48.58%
PPAR gamma	-	0.5912	59.12%
Honey bee toxicity	-	0.9190	91.90%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9056	90.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.69%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.36%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.25%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.72%	85.14%
CHEMBL2885	P07451	Carbonic anhydrase III	88.03%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	87.70%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.12%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	86.48%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.03%	93.56%
CHEMBL5251	Q06187	Tyrosine-protein kinase BTK	83.75%	98.51%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.27%	89.34%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.46%	96.47%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.95%	92.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.56%	99.17%

Plants that contains it

• Lemna minor

Cross-Links

• PubChem: 162957305
• LOTUS: LTS0258837
• wikiData: Q104912761