(4R,6S)-undecane-4,6-diol

Details

• Internal ID: 1323961e-399c-442f-b809-0621f1385492
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (4R,6S)-undecane-4,6-diol
• SMILES (Canonical): CCCCCC(CC(CCC)O)O
• SMILES (Isomeric): CCCCC[C@@H](C[C@@H](CCC)O)O
• InChI: InChI=1S/C11H24O2/c1-3-5-6-8-11(13)9-10(12)7-4-2/h10-13H,3-9H2,1-2H3/t10-,11+/m1/s1
• InChI Key: IAABKQHJKGRFAU-MNOVXSKESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₄O₂
• Molecular Weight: 188.31 g/mol
• Exact Mass: 188.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9736	97.36%
Caco-2	+	0.8729	87.29%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4600	46.00%
OATP2B1 inhibitior	-	0.8424	84.24%
OATP1B1 inhibitior	+	0.9304	93.04%
OATP1B3 inhibitior	+	0.9286	92.86%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7650	76.50%
P-glycoprotein inhibitior	-	0.9531	95.31%
P-glycoprotein substrate	-	0.8044	80.44%
CYP3A4 substrate	-	0.6619	66.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6625	66.25%
CYP3A4 inhibition	-	0.8534	85.34%
CYP2C9 inhibition	-	0.8154	81.54%
CYP2C19 inhibition	-	0.8621	86.21%
CYP2D6 inhibition	-	0.8497	84.97%
CYP1A2 inhibition	+	0.6372	63.72%
CYP2C8 inhibition	-	0.9814	98.14%
CYP inhibitory promiscuity	-	0.7699	76.99%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.7223	72.23%
Eye corrosion	+	0.5724	57.24%
Eye irritation	+	0.8676	86.76%
Skin irritation	-	0.6978	69.78%
Skin corrosion	-	0.8903	89.03%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6968	69.68%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6476	64.76%
skin sensitisation	+	0.6815	68.15%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.7650	76.50%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6171	61.71%
Acute Oral Toxicity (c)	III	0.7351	73.51%
Estrogen receptor binding	-	0.8233	82.33%
Androgen receptor binding	-	0.8114	81.14%
Thyroid receptor binding	-	0.6228	62.28%
Glucocorticoid receptor binding	-	0.7202	72.02%
Aromatase binding	-	0.9204	92.04%
PPAR gamma	-	0.8789	87.89%
Honey bee toxicity	-	0.9853	98.53%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5739	57.39%
Fish aquatic toxicity	+	0.6647	66.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.93%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.99%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.24%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.12%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.70%	92.86%
CHEMBL230	P35354	Cyclooxygenase-2	89.95%	89.63%
CHEMBL1907	P15144	Aminopeptidase N	88.93%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.44%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.21%	93.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.44%	91.81%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.97%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.45%	92.08%
CHEMBL2885	P07451	Carbonic anhydrase III	84.55%	87.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.89%	100.00%
CHEMBL242	Q92731	Estrogen receptor beta	82.59%	98.35%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.13%	96.00%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 92160713
• NPASS: NPC159307