1,2-Hexadecanediol, 7,11,15-trimethyl-3-methylene-

Details

• Internal ID: 0ae56585-2987-4148-827f-564402ed1ffc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCC(=C)C(CO)O
• SMILES (Isomeric): CC(C)CCCC(C)CCCC(C)CCCC(=C)C(CO)O
• InChI: InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(22)15-21/h16-18,20-22H,5-15H2,1-4H3
• InChI Key: KDJDYRMHRJLXAB-UHFFFAOYSA-N
• Popularity: 13 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: 7.30
• Atomic LogP (AlogP): 5.33
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

• 438536-34-6
• 1,2-Hexadecanediol, 7,11,15-trimethyl-3-methylene-
• 7,11,15-TRIMETHYL-3-METHYLIDENEHEXADECANE-1,2-DIOL
• 3-methylidene-7,11,15-trimethylhexadecan-1,2-diol
• 474431-27-1
• DTXSID50442890
• AKOS025287816

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9720	97.20%
Caco-2	+	0.4914	49.14%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5235	52.35%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9587	95.87%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7432	74.32%
P-glycoprotein inhibitior	-	0.8830	88.30%
P-glycoprotein substrate	-	0.8156	81.56%
CYP3A4 substrate	-	0.6080	60.80%
CYP2C9 substrate	-	0.8189	81.89%
CYP2D6 substrate	-	0.7580	75.80%
CYP3A4 inhibition	-	0.7613	76.13%
CYP2C9 inhibition	-	0.8355	83.55%
CYP2C19 inhibition	-	0.8388	83.88%
CYP2D6 inhibition	-	0.8902	89.02%
CYP1A2 inhibition	-	0.7468	74.68%
CYP2C8 inhibition	-	0.9730	97.30%
CYP inhibitory promiscuity	-	0.8811	88.11%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.7504	75.04%
Eye corrosion	-	0.8737	87.37%
Eye irritation	+	0.5546	55.46%
Skin irritation	-	0.6079	60.79%
Skin corrosion	-	0.9748	97.48%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5538	55.38%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.6419	64.19%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.8941	89.41%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.7762	77.62%
Acute Oral Toxicity (c)	III	0.6426	64.26%
Estrogen receptor binding	-	0.5181	51.81%
Androgen receptor binding	-	0.8629	86.29%
Thyroid receptor binding	+	0.6995	69.95%
Glucocorticoid receptor binding	+	0.6093	60.93%
Aromatase binding	+	0.5224	52.24%
PPAR gamma	-	0.5082	50.82%
Honey bee toxicity	-	0.9435	94.35%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	+	0.8578	85.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.75%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.84%	97.29%
CHEMBL2885	P07451	Carbonic anhydrase III	90.47%	87.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.03%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.45%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.74%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.68%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.04%	91.11%

Plants that contains it

• Artemisia annua
• Artemisia arborescens
• Eupatorium fortunei
• Inula thapsoides
• Senecio gallicus
• Sophora mollis
• Tanacetum densum

Cross-Links

• PubChem: 10638889
• LOTUS: LTS0023467
• wikiData: Q82260470