[6-[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-hydroxy-3-methylbut-1-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Details

• Internal ID: bc89c199-54e1-4352-8c16-091ba7a58ff4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-hydroxy-3-methylbut-1-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• SMILES (Canonical): CC(C)(C=CC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)C=CC(C)(C)O)C(=O)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O
• SMILES (Isomeric): CC(C)(C=CC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)C=CC(C)(C)O)C(=O)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O
• InChI: InChI=1S/C35H52O20/c1-33(2,48)7-5-15-9-17(10-16(6-8-34(3,4)49)28(15)53-31-26(44)24(42)21(39)18(11-36)51-31)30(47)50-13-20-22(40)25(43)27(45)32(52-20)55-35(14-38)29(46)23(41)19(12-37)54-35/h5-10,18-27,29,31-32,36-46,48-49H,11-14H2,1-4H3
• InChI Key: IVPYFUBJLVMEBF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₂₀
• Molecular Weight: 792.80 g/mol
• Exact Mass: 792.30519404 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -4.78
• H-Bond Acceptor: 20
• H-Bond Donor: 13
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4941	49.41%
Caco-2	-	0.8849	88.49%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8414	84.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7967	79.67%
OATP1B3 inhibitior	+	0.9370	93.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9379	93.79%
P-glycoprotein inhibitior	+	0.7032	70.32%
P-glycoprotein substrate	-	0.7354	73.54%
CYP3A4 substrate	+	0.6616	66.16%
CYP2C9 substrate	-	0.8116	81.16%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.8525	85.25%
CYP2C9 inhibition	-	0.7807	78.07%
CYP2C19 inhibition	-	0.7719	77.19%
CYP2D6 inhibition	-	0.9118	91.18%
CYP1A2 inhibition	-	0.7914	79.14%
CYP2C8 inhibition	+	0.6576	65.76%
CYP inhibitory promiscuity	-	0.5451	54.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6146	61.46%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9046	90.46%
Skin irritation	-	0.8376	83.76%
Skin corrosion	-	0.9499	94.99%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7717	77.17%
Micronuclear	-	0.6426	64.26%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.7966	79.66%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.9083	90.83%
Acute Oral Toxicity (c)	III	0.6551	65.51%
Estrogen receptor binding	+	0.8010	80.10%
Androgen receptor binding	+	0.5914	59.14%
Thyroid receptor binding	+	0.5636	56.36%
Glucocorticoid receptor binding	+	0.6776	67.76%
Aromatase binding	+	0.5989	59.89%
PPAR gamma	+	0.7354	73.54%
Honey bee toxicity	-	0.7348	73.48%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9330	93.30%

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	97.45%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.04%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.26%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.31%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.21%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.17%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.75%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.20%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.53%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.53%	96.90%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.73%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.35%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.31%	83.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.05%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.23%	97.09%

Plants that contains it

• Anodendron affine

Cross-Links

• PubChem: 85084475
• LOTUS: LTS0066750
• wikiData: Q105121220