(2S,4S)-nonadecane-1,2,4-triol

Details

• Internal ID: 108ccd1f-606b-44d3-997c-b87f2cf01009
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (2S,4S)-nonadecane-1,2,4-triol
• SMILES (Canonical): CCCCCCCCCCCCCCCC(CC(CO)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCC[C@@H](C[C@@H](CO)O)O
• InChI: InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)16-19(22)17-20/h18-22H,2-17H2,1H3/t18-,19-/m0/s1
• InChI Key: BADVLZPPYIABDS-OALUTQOASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₄₀O₃
• Molecular Weight: 316.50 g/mol
• Exact Mass: 316.29774513 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 4.57
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8891	88.91%
Caco-2	-	0.6465	64.65%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5591	55.91%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9488	94.88%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8291	82.91%
BSEP inhibitior	-	0.7985	79.85%
P-glycoprotein inhibitior	-	0.9094	90.94%
P-glycoprotein substrate	-	0.8301	83.01%
CYP3A4 substrate	-	0.6187	61.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7339	73.39%
CYP3A4 inhibition	-	0.9013	90.13%
CYP2C9 inhibition	-	0.8191	81.91%
CYP2C19 inhibition	-	0.8582	85.82%
CYP2D6 inhibition	-	0.8029	80.29%
CYP1A2 inhibition	-	0.5440	54.40%
CYP2C8 inhibition	-	0.9806	98.06%
CYP inhibitory promiscuity	-	0.9047	90.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.7453	74.53%
Eye corrosion	-	0.9552	95.52%
Eye irritation	+	0.6239	62.39%
Skin irritation	-	0.8019	80.19%
Skin corrosion	-	0.9809	98.09%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5711	57.11%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6398	63.98%
skin sensitisation	-	0.7529	75.29%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.9309	93.09%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5479	54.79%
Acute Oral Toxicity (c)	IV	0.7590	75.90%
Estrogen receptor binding	-	0.7674	76.74%
Androgen receptor binding	-	0.7654	76.54%
Thyroid receptor binding	+	0.5647	56.47%
Glucocorticoid receptor binding	-	0.5667	56.67%
Aromatase binding	-	0.7403	74.03%
PPAR gamma	-	0.5614	56.14%
Honey bee toxicity	-	0.9636	96.36%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5406	54.06%
Fish aquatic toxicity	-	0.5000	50.00%

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	98.04%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	97.63%	92.86%
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	93.32%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.61%	96.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	91.99%	91.81%
CHEMBL2885	P07451	Carbonic anhydrase III	90.94%	87.45%
CHEMBL1907	P15144	Aminopeptidase N	90.90%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.26%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.95%	92.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.21%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.06%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.32%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.87%	85.94%
CHEMBL242	Q92731	Estrogen receptor beta	82.67%	98.35%

Plants that contains it

• Persea americana

Cross-Links

• PubChem: 162939196
• LOTUS: LTS0011617
• wikiData: Q104922124