(2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

Details

• Internal ID: a58d65c1-2e6d-43f2-8b3b-6b85aee2b325
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
• InChI: InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)26-29-27-37(41)42-28(29)2/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1
• InChI Key: DMYJUNWBFMBKKB-WGCJABNLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₆O₇
• Molecular Weight: 622.90 g/mol
• Exact Mass: 622.48085444 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 9.20
• Atomic LogP (AlogP): 7.86
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 25

Synonyms

• CHEMBL138238
• (2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
• 2(5H)-Furanone, 3-((2R,13R)-2,13-dihydroxy-13-((2R,2'R,5R,5'R)-octahydro-5'-((1R)-1-hydroxyundecyl)(2,2'-bifuran)-5-yl)tridecyl)-5-methyl-, (5S)-
• Q730429

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9762	97.62%
Caco-2	-	0.8216	82.16%
Blood Brain Barrier	+	0.5105	51.05%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7725	77.25%
OATP2B1 inhibitior	-	0.5656	56.56%
OATP1B1 inhibitior	+	0.8596	85.96%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6224	62.24%
P-glycoprotein inhibitior	+	0.6447	64.47%
P-glycoprotein substrate	-	0.6024	60.24%
CYP3A4 substrate	+	0.5758	57.58%
CYP2C9 substrate	+	0.5928	59.28%
CYP2D6 substrate	-	0.8912	89.12%
CYP3A4 inhibition	-	0.7070	70.70%
CYP2C9 inhibition	-	0.8653	86.53%
CYP2C19 inhibition	-	0.6620	66.20%
CYP2D6 inhibition	-	0.9054	90.54%
CYP1A2 inhibition	-	0.7836	78.36%
CYP2C8 inhibition	-	0.7667	76.67%
CYP inhibitory promiscuity	-	0.8039	80.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5983	59.83%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8629	86.29%
Skin irritation	-	0.5841	58.41%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.7737	77.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6991	69.91%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5131	51.31%
skin sensitisation	-	0.8256	82.56%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6104	61.04%
Acute Oral Toxicity (c)	III	0.4228	42.28%
Estrogen receptor binding	+	0.7715	77.15%
Androgen receptor binding	+	0.6331	63.31%
Thyroid receptor binding	-	0.6040	60.40%
Glucocorticoid receptor binding	-	0.5091	50.91%
Aromatase binding	+	0.6447	64.47%
PPAR gamma	-	0.5295	52.95%
Honey bee toxicity	-	0.9385	93.85%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6703	67.03%
Fish aquatic toxicity	+	0.9781	97.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.06%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.63%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.85%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.57%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.27%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.55%	94.73%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.42%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.21%	97.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.06%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.02%	95.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.91%	91.81%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	84.17%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.36%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.26%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.15%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.69%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.57%	98.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.44%	97.29%

Plants that contains it

• Annona squamosa

Cross-Links

• PubChem: 114749
• LOTUS: LTS0233319
• wikiData: Q730429