[4-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-[5-hydroxy-3-[5-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: fc77179e-1839-41fa-85b9-d703b3fb5198
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [4-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-[5-hydroxy-3-[5-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(OC(C3OC(=O)C=CC4=CC=C(C=C4)O)C)OC5=CC(=C6C(=C5)OC(=C(C6=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)OC(=O)C=CC1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)O)C)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(OC(C3OC(=O)C=CC4=CC=C(C=C4)O)C)OC5=CC(=C6C(=C5)OC(=C(C6=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)OC(=O)C=CC1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)O)C)O)O)O)O
• InChI: InChI=1S/C69H82O36/c1-25-43(77)49(83)53(87)65(92-25)102-59-45(79)27(3)94-68(55(59)89)104-62-56(90)67(95-28(4)57(62)100-40(75)19-9-29-5-13-32(71)14-6-29)96-35-21-36(74)42-37(22-35)97-58(31-11-17-34(73)18-12-31)61(48(42)82)105-69-63(101-41(76)20-10-30-7-15-33(72)16-8-30)60(103-66-54(88)50(84)44(78)26(2)93-66)47(81)39(99-69)24-91-64-52(86)51(85)46(80)38(23-70)98-64/h5-22,25-28,38-39,43-47,49-57,59-60,62-74,77-81,83-90H,23-24H2,1-4H3
• InChI Key: HRAYYNRXNPLKFE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₉H₈₂O₃₆
• Molecular Weight: 1487.40 g/mol
• Exact Mass: 1486.4585789 g/mol
• Topological Polar Surface Area (TPSA): 554.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -3.42
• H-Bond Acceptor: 36
• H-Bond Donor: 18
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5195	51.95%
Caco-2	-	0.8585	85.85%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.5818	58.18%
OATP2B1 inhibitior	-	0.8639	86.39%
OATP1B1 inhibitior	+	0.8624	86.24%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8903	89.03%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.7112	71.12%
CYP3A4 substrate	+	0.7044	70.44%
CYP2C9 substrate	-	0.8173	81.73%
CYP2D6 substrate	-	0.8760	87.60%
CYP3A4 inhibition	-	0.9400	94.00%
CYP2C9 inhibition	-	0.9073	90.73%
CYP2C19 inhibition	-	0.9301	93.01%
CYP2D6 inhibition	-	0.9597	95.97%
CYP1A2 inhibition	-	0.9211	92.11%
CYP2C8 inhibition	+	0.8529	85.29%
CYP inhibitory promiscuity	-	0.7616	76.16%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6696	66.96%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8968	89.68%
Skin irritation	-	0.8495	84.95%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8015	80.15%
Micronuclear	+	0.6233	62.33%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8971	89.71%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.9338	93.38%
Acute Oral Toxicity (c)	III	0.5880	58.80%
Estrogen receptor binding	+	0.7472	74.72%
Androgen receptor binding	+	0.6716	67.16%
Thyroid receptor binding	+	0.6714	67.14%
Glucocorticoid receptor binding	+	0.7608	76.08%
Aromatase binding	+	0.5997	59.97%
PPAR gamma	+	0.8241	82.41%
Honey bee toxicity	-	0.6596	65.96%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9476	94.76%

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	99.74%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.89%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	98.86%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.59%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.33%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.00%	96.00%
CHEMBL242	Q92731	Estrogen receptor beta	92.60%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.60%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.65%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.77%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.66%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.33%	97.09%
CHEMBL3194	P02766	Transthyretin	90.07%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.81%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.28%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.02%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.55%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.60%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.82%	94.80%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.91%	97.36%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.99%	95.78%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.80%	91.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.23%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.23%	85.14%
CHEMBL4208	P20618	Proteasome component C5	81.37%	90.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.34%	80.78%

Plants that contains it

• Planchonia grandis

Cross-Links

• PubChem: 73802627
• LOTUS: LTS0110095
• wikiData: Q105032554