2-[(3S,6S)-6-[(2S,5R)-5-[(9Z,11Z)-hexadeca-9,11,15-trienyl]oxolan-2-yl]dioxan-3-yl]acetic acid

Details

• Internal ID: 4aafa00c-6bfb-45df-ad5f-3568cc7054ec
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: 2-[(3S,6S)-6-[(2S,5R)-5-[(9Z,11Z)-hexadeca-9,11,15-trienyl]oxolan-2-yl]dioxan-3-yl]acetic acid
• SMILES (Canonical): C=CCCC=CC=CCCCCCCCCC1CCC(O1)C2CCC(OO2)CC(=O)O
• SMILES (Isomeric): C=CCC/C=C\C=C/CCCCCCCC[C@@H]1CC[C@H](O1)[C@@H]2CC[C@H](OO2)CC(=O)O
• InChI: InChI=1S/C26H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19-24(29-22)25-20-18-23(30-31-25)21-26(27)28/h2,5-8,22-25H,1,3-4,9-21H2,(H,27,28)/b6-5-,8-7-/t22-,23+,24+,25+/m1/s1
• InChI Key: CXCMJRMPCNJUNT-RABNHCQVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂O₅
• Molecular Weight: 434.60 g/mol
• Exact Mass: 434.30322444 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.69
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 16

Synonyms

• SCHEMBL3312176

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8789	87.89%
Caco-2	-	0.8047	80.47%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6685	66.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8589	85.89%
OATP1B3 inhibitior	+	0.9298	92.98%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6894	68.94%
P-glycoprotein inhibitior	+	0.5897	58.97%
P-glycoprotein substrate	-	0.7985	79.85%
CYP3A4 substrate	+	0.5699	56.99%
CYP2C9 substrate	+	0.5844	58.44%
CYP2D6 substrate	-	0.8532	85.32%
CYP3A4 inhibition	-	0.8622	86.22%
CYP2C9 inhibition	-	0.8610	86.10%
CYP2C19 inhibition	-	0.8326	83.26%
CYP2D6 inhibition	-	0.9237	92.37%
CYP1A2 inhibition	-	0.8158	81.58%
CYP2C8 inhibition	+	0.4512	45.12%
CYP inhibitory promiscuity	-	0.9049	90.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.6311	63.11%
Eye corrosion	-	0.8771	87.71%
Eye irritation	-	0.7847	78.47%
Skin irritation	-	0.6654	66.54%
Skin corrosion	-	0.8427	84.27%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6880	68.80%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	-	0.8034	80.34%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6289	62.89%
Acute Oral Toxicity (c)	III	0.6443	64.43%
Estrogen receptor binding	+	0.8133	81.33%
Androgen receptor binding	-	0.5939	59.39%
Thyroid receptor binding	+	0.5145	51.45%
Glucocorticoid receptor binding	-	0.5175	51.75%
Aromatase binding	+	0.5474	54.74%
PPAR gamma	+	0.6071	60.71%
Honey bee toxicity	-	0.8970	89.70%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7632	76.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.63%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.56%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.28%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.38%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	85.06%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.51%	93.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.50%	94.66%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.32%	95.50%
CHEMBL220	P22303	Acetylcholinesterase	83.18%	94.45%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.64%	90.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.16%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	80.06%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10455604
• LOTUS: LTS0257815
• wikiData: Q104971745