[3,4,5-Triacetyloxy-6-[(5,6-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl)oxy]oxan-2-yl]methyl acetate

Details

• Internal ID: 4bb4507a-523d-4164-a8ff-20b911b0366d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [3,4,5-triacetyloxy-6-[(5,6-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl)oxy]oxan-2-yl]methyl acetate
• InChI: InChI=1S/C27H36O15/c1-11-20-18(22(37-14(4)30)21(11)36-13(3)29)8-9-34-26(20)42-27-25(40-17(7)33)24(39-16(6)32)23(38-15(5)31)19(41-27)10-35-12(2)28/h8-9,11,18-27H,10H2,1-7H3
• InChI Key: XPGKCMKMSGWWHP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₁₅
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.20542044 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.70
• H-Bond Acceptor: 15
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	-	0.7749	77.49%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6910	69.10%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8078	80.78%
OATP1B3 inhibitior	+	0.8207	82.07%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9368	93.68%
P-glycoprotein inhibitior	+	0.8537	85.37%
P-glycoprotein substrate	-	0.8872	88.72%
CYP3A4 substrate	+	0.6060	60.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8848	88.48%
CYP3A4 inhibition	-	0.7742	77.42%
CYP2C9 inhibition	-	0.9653	96.53%
CYP2C19 inhibition	-	0.9213	92.13%
CYP2D6 inhibition	-	0.9179	91.79%
CYP1A2 inhibition	-	0.8541	85.41%
CYP2C8 inhibition	-	0.7805	78.05%
CYP inhibitory promiscuity	-	0.6555	65.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6342	63.42%
Eye corrosion	-	0.9680	96.80%
Eye irritation	-	0.8821	88.21%
Skin irritation	-	0.7343	73.43%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6843	68.43%
Micronuclear	-	0.5641	56.41%
Hepatotoxicity	-	0.6244	62.44%
skin sensitisation	-	0.7698	76.98%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.5667	56.67%
Acute Oral Toxicity (c)	III	0.6174	61.74%
Estrogen receptor binding	+	0.7884	78.84%
Androgen receptor binding	-	0.6211	62.11%
Thyroid receptor binding	+	0.5373	53.73%
Glucocorticoid receptor binding	+	0.7008	70.08%
Aromatase binding	+	0.5978	59.78%
PPAR gamma	+	0.5939	59.39%
Honey bee toxicity	-	0.6376	63.76%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.8788	87.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.15%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	90.77%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	89.77%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.28%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	84.72%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.64%	94.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.96%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.95%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.57%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.37%	86.92%

Plants that contains it

• Angelonia integerrima

Cross-Links

• PubChem: 162874261
• LOTUS: LTS0147928
• wikiData: Q105338310