2-[(3S,6S)-6-[(2S,5R)-5-[6-[(1R)-cycloocta-2,4,6-trien-1-yl]hexyl]oxolan-2-yl]dioxan-3-yl]acetic acid

Details

• Internal ID: a5fa550b-820d-44ed-aa00-484ceeb79f40
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: 2-[(3S,6S)-6-[(2S,5R)-5-[6-[(1R)-cycloocta-2,4,6-trien-1-yl]hexyl]oxolan-2-yl]dioxan-3-yl]acetic acid
• SMILES (Canonical): C1CC(OC1CCCCCCC2CC=CC=CC=C2)C3CCC(OO3)CC(=O)O
• SMILES (Isomeric): C1C[C@H](O[C@@H]1CCCCCC[C@@H]2CC=CC=CC=C2)[C@@H]3CC[C@H](OO3)CC(=O)O
• InChI: InChI=1S/C24H36O5/c25-24(26)18-21-15-17-23(29-28-21)22-16-14-20(27-22)13-9-5-4-8-12-19-10-6-2-1-3-7-11-19/h1-3,6-7,10,19-23H,4-5,8-9,11-18H2,(H,25,26)/t19-,20+,21-,22-,23-/m0/s1
• InChI Key: DIHXQPVNIPQBLK-SPHOGXRMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₅
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.25627424 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.52
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9367	93.67%
Caco-2	-	0.7283	72.83%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.6056	60.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8590	85.90%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6962	69.62%
P-glycoprotein inhibitior	-	0.4539	45.39%
P-glycoprotein substrate	-	0.7164	71.64%
CYP3A4 substrate	+	0.5924	59.24%
CYP2C9 substrate	+	0.5976	59.76%
CYP2D6 substrate	-	0.8588	85.88%
CYP3A4 inhibition	-	0.9196	91.96%
CYP2C9 inhibition	-	0.8634	86.34%
CYP2C19 inhibition	-	0.8670	86.70%
CYP2D6 inhibition	-	0.9217	92.17%
CYP1A2 inhibition	-	0.7750	77.50%
CYP2C8 inhibition	+	0.5128	51.28%
CYP inhibitory promiscuity	-	0.8718	87.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.5933	59.33%
Eye corrosion	-	0.8942	89.42%
Eye irritation	-	0.7961	79.61%
Skin irritation	-	0.6818	68.18%
Skin corrosion	-	0.8792	87.92%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7349	73.49%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5645	56.45%
skin sensitisation	-	0.8210	82.10%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6997	69.97%
Acute Oral Toxicity (c)	III	0.6066	60.66%
Estrogen receptor binding	+	0.7900	79.00%
Androgen receptor binding	-	0.5214	52.14%
Thyroid receptor binding	+	0.5457	54.57%
Glucocorticoid receptor binding	-	0.5057	50.57%
Aromatase binding	+	0.7487	74.87%
PPAR gamma	+	0.7172	71.72%
Honey bee toxicity	-	0.9066	90.66%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.3746	37.46%

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	96.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.77%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.96%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.81%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	81.50%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.63%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.22%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162888908
• LOTUS: LTS0269038
• wikiData: Q104981386