35-Hydroxynonatriacontanal

Details

• Internal ID: 79647716-d1f8-411d-9d78-670d8f58960a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes
• IUPAC Name: 35-hydroxynonatriacontanal
• InChI: InChI=1S/C39H78O2/c1-2-3-36-39(41)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40/h38-39,41H,2-37H2,1H3
• InChI Key: KTZODTRIHVHCNK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₇₈O₂
• Molecular Weight: 579.00 g/mol
• Exact Mass: 578.60018173 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 17.60
• Atomic LogP (AlogP): 13.61
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 37

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	-	0.7370	73.70%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6344	63.44%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9229	92.29%
OATP1B3 inhibitior	+	0.8558	85.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4776	47.76%
P-glycoprotein inhibitior	-	0.6824	68.24%
P-glycoprotein substrate	-	0.8693	86.93%
CYP3A4 substrate	-	0.6251	62.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7548	75.48%
CYP3A4 inhibition	-	0.9507	95.07%
CYP2C9 inhibition	-	0.8752	87.52%
CYP2C19 inhibition	-	0.9187	91.87%
CYP2D6 inhibition	-	0.9308	93.08%
CYP1A2 inhibition	+	0.7880	78.80%
CYP2C8 inhibition	-	0.9753	97.53%
CYP inhibitory promiscuity	-	0.9154	91.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.7305	73.05%
Eye corrosion	+	0.9565	95.65%
Eye irritation	-	0.5703	57.03%
Skin irritation	+	0.7808	78.08%
Skin corrosion	+	0.6576	65.76%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6455	64.55%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6914	69.14%
skin sensitisation	+	0.8196	81.96%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7991	79.91%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.6078	60.78%
Acute Oral Toxicity (c)	III	0.5523	55.23%
Estrogen receptor binding	+	0.7488	74.88%
Androgen receptor binding	-	0.8083	80.83%
Thyroid receptor binding	+	0.6468	64.68%
Glucocorticoid receptor binding	+	0.5451	54.51%
Aromatase binding	-	0.6253	62.53%
PPAR gamma	+	0.6784	67.84%
Honey bee toxicity	-	0.9832	98.32%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5162	51.62%
Fish aquatic toxicity	+	0.7085	70.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.00%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.69%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.40%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.21%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	91.17%	83.82%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.81%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.12%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.68%	92.08%
CHEMBL1907	P15144	Aminopeptidase N	87.16%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.98%	93.56%
CHEMBL230	P35354	Cyclooxygenase-2	85.19%	89.63%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.77%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	83.90%	90.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.36%	91.81%
CHEMBL2885	P07451	Carbonic anhydrase III	81.24%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	81.05%	94.73%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.96%	100.00%

Plants that contains it

• Dicliptera paniculata

Cross-Links

• PubChem: 54013478
• LOTUS: LTS0092576
• wikiData: Q105146023