Tricindiol

Details

• Internal ID: 8bc33bea-7286-44e4-a18a-0d870a61d186
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E,7R,10S)-4-methylidene-7-propan-2-ylundec-5-ene-1,10-diol
• InChI: InChI=1S/C15H28O2/c1-12(2)15(10-8-14(4)17)9-7-13(3)6-5-11-16/h7,9,12,14-17H,3,5-6,8,10-11H2,1-2,4H3/b9-7+/t14-,15+/m0/s1
• InChI Key: ILTLDBNFZKICNW-LPXAQJHASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₂
• Molecular Weight: 240.38 g/mol
• Exact Mass: 240.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• (E,7R,10S)-4-methylidene-7-propan-2-ylundec-5-ene-1,10-diol
• RefChem:191345
• CHEBI:208748

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.7614	76.14%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Lysosomes	0.3785	37.85%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9084	90.84%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7985	79.85%
P-glycoprotein inhibitior	-	0.9499	94.99%
P-glycoprotein substrate	-	0.7154	71.54%
CYP3A4 substrate	-	0.5511	55.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7782	77.82%
CYP3A4 inhibition	-	0.6699	66.99%
CYP2C9 inhibition	-	0.9035	90.35%
CYP2C19 inhibition	-	0.8548	85.48%
CYP2D6 inhibition	-	0.9041	90.41%
CYP1A2 inhibition	-	0.7647	76.47%
CYP2C8 inhibition	-	0.9120	91.20%
CYP inhibitory promiscuity	-	0.8262	82.62%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.7193	71.93%
Eye corrosion	-	0.7165	71.65%
Eye irritation	-	0.8657	86.57%
Skin irritation	+	0.5503	55.03%
Skin corrosion	-	0.8769	87.69%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6081	60.81%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5170	51.70%
skin sensitisation	+	0.7282	72.82%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.9719	97.19%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.4787	47.87%
Acute Oral Toxicity (c)	III	0.7677	76.77%
Estrogen receptor binding	-	0.7410	74.10%
Androgen receptor binding	-	0.8637	86.37%
Thyroid receptor binding	+	0.7264	72.64%
Glucocorticoid receptor binding	+	0.6864	68.64%
Aromatase binding	-	0.7996	79.96%
PPAR gamma	-	0.6119	61.19%
Honey bee toxicity	-	0.8808	88.08%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.5074	50.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.36%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.44%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.05%	97.29%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	86.77%	97.34%
CHEMBL2885	P07451	Carbonic anhydrase III	86.27%	87.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.66%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.70%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.05%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.13%	91.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.49%	92.88%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.58%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588180
• LOTUS: LTS0215228
• wikiData: Q105115463