(5R,10S)-heptacosane-5,10-diol

Details

• Internal ID: 3e5fe581-d2ba-43e7-85a9-3f3c35c814c6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (5R,10S)-heptacosane-5,10-diol
• InChI: InChI=1S/C27H56O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(29)25-21-20-24-26(28)22-6-4-2/h26-29H,3-25H2,1-2H3/t26-,27+/m1/s1
• InChI Key: IXTGCKYQOJVQPL-SXOMAYOGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₅₆O₂
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.42803102 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 11.00
• Atomic LogP (AlogP): 8.72
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	-	0.6373	63.73%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5641	56.41%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9582	95.82%
OATP1B3 inhibitior	+	0.9113	91.13%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7783	77.83%
P-glycoprotein inhibitior	-	0.7680	76.80%
P-glycoprotein substrate	-	0.9017	90.17%
CYP3A4 substrate	-	0.7037	70.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6625	66.25%
CYP3A4 inhibition	-	0.9003	90.03%
CYP2C9 inhibition	-	0.8834	88.34%
CYP2C19 inhibition	-	0.9177	91.77%
CYP2D6 inhibition	-	0.9084	90.84%
CYP1A2 inhibition	+	0.6643	66.43%
CYP2C8 inhibition	-	0.9761	97.61%
CYP inhibitory promiscuity	-	0.8262	82.62%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.7451	74.51%
Eye corrosion	+	0.8025	80.25%
Eye irritation	+	0.5812	58.12%
Skin irritation	-	0.7593	75.93%
Skin corrosion	-	0.9209	92.09%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7009	70.09%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5760	57.60%
skin sensitisation	+	0.8904	89.04%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.7902	79.02%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5722	57.22%
Acute Oral Toxicity (c)	III	0.8368	83.68%
Estrogen receptor binding	-	0.6380	63.80%
Androgen receptor binding	-	0.8097	80.97%
Thyroid receptor binding	+	0.5288	52.88%
Glucocorticoid receptor binding	-	0.6030	60.30%
Aromatase binding	-	0.5773	57.73%
PPAR gamma	-	0.5790	57.90%
Honey bee toxicity	-	0.9919	99.19%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5932	59.32%
Fish aquatic toxicity	+	0.7299	72.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.98%	97.29%
CHEMBL2581	P07339	Cathepsin D	95.11%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.94%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.69%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.30%	92.08%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.15%	91.81%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.13%	85.94%
CHEMBL2885	P07451	Carbonic anhydrase III	89.57%	87.45%
CHEMBL1907	P15144	Aminopeptidase N	88.57%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.71%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	87.52%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.89%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.12%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.60%	97.25%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	81.97%	90.24%
CHEMBL299	P17252	Protein kinase C alpha	80.91%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	80.05%	97.79%

Plants that contains it

• Pinus radiata

Cross-Links

• PubChem: 162849630
• LOTUS: LTS0057272
• wikiData: Q105122466