[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-oxo-7-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: 87598f54-08fa-4971-918b-a0ac61267506
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-oxo-7-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=O)C5=C4)OC6C(C(C(C(O6)COC(=O)C=CC7=CC(=C(C(=C7)OC)O)OC)O)O)O)C8=CC(=C(C=C8)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=O)C5=C4)OC6C(C(C(C(O6)COC(=O)C=CC7=CC(=C(C(=C7)OC)O)OC)O)O)O)C8=CC(=C(C=C8)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C61H70O34/c1-81-32-11-23(12-33(82-2)43(32)67)5-9-41(65)85-20-38-46(70)50(74)53(77)58(93-38)87-22-40-48(72)52(76)56(80)61(95-40)91-36-18-27-29(64)16-26(17-30(27)89-57(36)25-7-8-28(63)31(15-25)90-60-55(79)49(73)45(69)37(19-62)92-60)88-59-54(78)51(75)47(71)39(94-59)21-86-42(66)10-6-24-13-34(83-3)44(68)35(14-24)84-4/h5-18,37-40,45-56,58-63,67-80H,19-22H2,1-4H3
• InChI Key: IRKNFYLCOAGYTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₇₀O₃₄
• Molecular Weight: 1347.20 g/mol
• Exact Mass: 1346.3748493 g/mol
• Topological Polar Surface Area (TPSA): 513.00 Ų
• XlogP: -3.10
• Atomic LogP (AlogP): -3.55
• H-Bond Acceptor: 34
• H-Bond Donor: 16
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5284	52.84%
Caco-2	-	0.8576	85.76%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.4963	49.63%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.8698	86.98%
OATP1B3 inhibitior	+	0.9721	97.21%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8981	89.81%
P-glycoprotein inhibitior	+	0.7432	74.32%
P-glycoprotein substrate	+	0.5666	56.66%
CYP3A4 substrate	+	0.6839	68.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8600	86.00%
CYP3A4 inhibition	-	0.9320	93.20%
CYP2C9 inhibition	-	0.8977	89.77%
CYP2C19 inhibition	-	0.9209	92.09%
CYP2D6 inhibition	-	0.9517	95.17%
CYP1A2 inhibition	-	0.9398	93.98%
CYP2C8 inhibition	+	0.8383	83.83%
CYP inhibitory promiscuity	-	0.7831	78.31%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6541	65.41%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.8479	84.79%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.6028	60.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7929	79.29%
Micronuclear	+	0.6333	63.33%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.8995	89.95%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8712	87.12%
Acute Oral Toxicity (c)	III	0.6211	62.11%
Estrogen receptor binding	+	0.7090	70.90%
Androgen receptor binding	+	0.7121	71.21%
Thyroid receptor binding	+	0.6373	63.73%
Glucocorticoid receptor binding	+	0.7247	72.47%
Aromatase binding	+	0.6454	64.54%
PPAR gamma	+	0.7897	78.97%
Honey bee toxicity	-	0.6893	68.93%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9012	90.12%

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	99.27%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.59%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.53%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.20%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.52%	99.15%
CHEMBL3194	P02766	Transthyretin	93.07%	90.71%
CHEMBL2581	P07339	Cathepsin D	92.87%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.27%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.57%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.05%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.72%	86.92%
CHEMBL1951	P21397	Monoamine oxidase A	90.12%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	90.06%	94.73%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	87.95%	95.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.64%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.00%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.94%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.69%	94.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.88%	96.21%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.04%	97.28%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.66%	85.14%
CHEMBL1907	P15144	Aminopeptidase N	81.40%	93.31%
CHEMBL5255	O00206	Toll-like receptor 4	81.40%	92.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.87%	95.83%

Plants that contains it

• Dioscorea alata

Cross-Links

• PubChem: 163192267
• LOTUS: LTS0253067
• wikiData: Q105118924