Triacontane-10,11-diol

Details

• Internal ID: 4bfa1fae-e30a-406e-8a2a-c52bf6e7ff47
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: triacontane-10,11-diol
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCC)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCC)O)O
• InChI: InChI=1S/C30H62O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-30(32)29(31)27-25-23-21-10-8-6-4-2/h29-32H,3-28H2,1-2H3
• InChI Key: UMDVOCZPXUPIES-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₆₂O₂
• Molecular Weight: 454.80 g/mol
• Exact Mass: 454.47498122 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 13.40
• Atomic LogP (AlogP): 9.89
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9801	98.01%
Caco-2	-	0.6909	69.09%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5756	57.56%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9605	96.05%
OATP1B3 inhibitior	+	0.9231	92.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6253	62.53%
P-glycoprotein inhibitior	-	0.7244	72.44%
P-glycoprotein substrate	-	0.9195	91.95%
CYP3A4 substrate	-	0.7058	70.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6976	69.76%
CYP3A4 inhibition	-	0.9111	91.11%
CYP2C9 inhibition	-	0.8588	85.88%
CYP2C19 inhibition	-	0.8698	86.98%
CYP2D6 inhibition	-	0.8960	89.60%
CYP1A2 inhibition	+	0.5931	59.31%
CYP2C8 inhibition	-	0.9855	98.55%
CYP inhibitory promiscuity	-	0.9029	90.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.7338	73.38%
Eye corrosion	+	0.6365	63.65%
Eye irritation	-	0.4779	47.79%
Skin irritation	-	0.7154	71.54%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7146	71.46%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5510	55.10%
skin sensitisation	+	0.8361	83.61%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.7592	75.92%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.4853	48.53%
Acute Oral Toxicity (c)	III	0.6826	68.26%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.7139	71.39%
Thyroid receptor binding	+	0.5261	52.61%
Glucocorticoid receptor binding	-	0.5298	52.98%
Aromatase binding	-	0.5210	52.10%
PPAR gamma	-	0.5168	51.68%
Honey bee toxicity	-	0.9923	99.23%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6227	62.27%
Fish aquatic toxicity	+	0.6973	69.73%

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	95.80%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.61%	92.86%
CHEMBL2581	P07339	Cathepsin D	94.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.55%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.42%	92.08%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.43%	85.94%
CHEMBL2885	P07451	Carbonic anhydrase III	89.46%	87.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.22%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	86.75%	89.63%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.96%	91.81%
CHEMBL1907	P15144	Aminopeptidase N	85.42%	93.31%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.69%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.68%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.61%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.76%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	80.19%	98.03%

Plants that contains it

• Picea obovata

Cross-Links

• PubChem: 129819618
• LOTUS: LTS0133180
• wikiData: Q105275500