butanoyl(-2)[isobutyryl(-4)]Rha3Ac(b1-2)[isobutyryl(-4)][isobutyryl(-6)]Glc(b)-O-Bu

Details

• Internal ID: a7d7c5a1-e48d-4cce-88b0-73ecafb62bc8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(2R,3R,4R,5S,6S)-4-acetyloxy-2-[(2R,3R,4S,5S,6R)-2-butoxy-4-hydroxy-5-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-3-yl]oxy-6-methyl-5-(2-methylpropanoyloxy)oxan-3-yl] butanoate
• InChI: InChI=1S/C34H56O15/c1-11-13-15-41-33-27(24(37)26(48-32(40)19(7)8)22(45-33)16-42-30(38)17(3)4)49-34-29(46-23(36)14-12-2)28(44-21(10)35)25(20(9)43-34)47-31(39)18(5)6/h17-20,22,24-29,33-34,37H,11-16H2,1-10H3/t20-,22+,24-,25-,26+,27+,28+,29+,33+,34+/m0/s1
• InChI Key: WXMKBABSBCDFIM-IZDNKIOCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₆O₁₅
• Molecular Weight: 704.80 g/mol
• Exact Mass: 704.36192108 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.00
• H-Bond Acceptor: 15
• H-Bond Donor: 1
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7390	73.90%
Caco-2	-	0.8184	81.84%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8423	84.23%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.8252	82.52%
OATP1B3 inhibitior	+	0.8903	89.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8941	89.41%
P-glycoprotein inhibitior	+	0.7447	74.47%
P-glycoprotein substrate	-	0.5737	57.37%
CYP3A4 substrate	+	0.6692	66.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8917	89.17%
CYP3A4 inhibition	-	0.8755	87.55%
CYP2C9 inhibition	-	0.7451	74.51%
CYP2C19 inhibition	-	0.8109	81.09%
CYP2D6 inhibition	-	0.9312	93.12%
CYP1A2 inhibition	-	0.8930	89.30%
CYP2C8 inhibition	+	0.4661	46.61%
CYP inhibitory promiscuity	-	0.9186	91.86%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6017	60.17%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9004	90.04%
Skin irritation	-	0.7943	79.43%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6259	62.59%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.9153	91.53%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6337	63.37%
Acute Oral Toxicity (c)	III	0.7901	79.01%
Estrogen receptor binding	+	0.7286	72.86%
Androgen receptor binding	-	0.5653	56.53%
Thyroid receptor binding	-	0.6058	60.58%
Glucocorticoid receptor binding	+	0.7255	72.55%
Aromatase binding	+	0.5874	58.74%
PPAR gamma	+	0.6457	64.57%
Honey bee toxicity	-	0.7775	77.75%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5369	53.69%
Fish aquatic toxicity	+	0.8043	80.43%

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	97.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.00%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.79%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.67%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.41%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.72%	96.77%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.17%	85.94%
CHEMBL5255	O00206	Toll-like receptor 4	92.04%	92.50%
CHEMBL202	P00374	Dihydrofolate reductase	91.63%	89.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.39%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	89.27%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.11%	89.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.02%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.20%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.68%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.59%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.01%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	86.32%	91.19%
CHEMBL1951	P21397	Monoamine oxidase A	86.20%	91.49%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.30%	94.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.33%	83.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.29%	93.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.09%	82.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.81%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.49%	99.23%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.46%	92.32%

Plants that contains it

• Geranium caespitosum

Cross-Links

• PubChem: 163193756
• LOTUS: LTS0089500
• wikiData: Q105314753