(3S)-3-hexatriacontyl-2,3-dihydropyran-6-one

Details

• Internal ID: 0c92f116-4dea-40bd-84f7-3f51562be1a5
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (3S)-3-hexatriacontyl-2,3-dihydropyran-6-one
• InChI: InChI=1S/C41H78O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-40-37-38-41(42)43-39-40/h37-38,40H,2-36,39H2,1H3/t40-/m0/s1
• InChI Key: HXOPHIGECNIDJY-FAIXQHPJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₈O₂
• Molecular Weight: 603.10 g/mol
• Exact Mass: 602.60018173 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 19.80
• Atomic LogP (AlogP): 14.39
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 35

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	-	0.7363	73.63%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Plasma membrane	0.4782	47.82%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.8937	89.37%
OATP1B3 inhibitior	+	0.9292	92.92%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6843	68.43%
P-glycoprotein inhibitior	-	0.5376	53.76%
P-glycoprotein substrate	-	0.7460	74.60%
CYP3A4 substrate	-	0.5729	57.29%
CYP2C9 substrate	-	0.6093	60.93%
CYP2D6 substrate	-	0.9072	90.72%
CYP3A4 inhibition	-	0.9170	91.70%
CYP2C9 inhibition	-	0.8463	84.63%
CYP2C19 inhibition	-	0.6554	65.54%
CYP2D6 inhibition	-	0.8947	89.47%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9551	95.51%
CYP inhibitory promiscuity	-	0.8385	83.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6239	62.39%
Eye corrosion	+	0.5569	55.69%
Eye irritation	-	0.5102	51.02%
Skin irritation	+	0.6173	61.73%
Skin corrosion	-	0.9681	96.81%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7588	75.88%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.5152	51.52%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.8920	89.20%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.4692	46.92%
Acute Oral Toxicity (c)	III	0.6603	66.03%
Estrogen receptor binding	+	0.7200	72.00%
Androgen receptor binding	-	0.8011	80.11%
Thyroid receptor binding	-	0.5311	53.11%
Glucocorticoid receptor binding	+	0.5397	53.97%
Aromatase binding	-	0.7368	73.68%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9746	97.46%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.8056	80.56%
Fish aquatic toxicity	+	0.9739	97.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.51%	89.63%
CHEMBL2581	P07339	Cathepsin D	96.21%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.97%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.63%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.89%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.73%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.10%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.96%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.13%	91.81%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.73%	94.80%
CHEMBL2996	Q05655	Protein kinase C delta	81.73%	97.79%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.05%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.81%	100.00%

Plants that contains it

• Cichorium intybus

Cross-Links

• PubChem: 162875478
• LOTUS: LTS0154632
• wikiData: Q105035090