Camelliquercetiside C

Details

• Internal ID: c5ac477c-3735-4cd9-a027-379d2c2672a6
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C=CC6=CC=C(C=C6)O)OC7C(C(C(CO7)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O)O
• InChI: InChI=1S/C41H44O22/c1-15-28(49)32(53)34(55)39(58-15)57-14-25-30(51)36(62-40-33(54)29(50)23(47)13-56-40)38(61-26(48)9-4-16-2-6-18(42)7-3-16)41(60-25)63-37-31(52)27-22(46)11-19(43)12-24(27)59-35(37)17-5-8-20(44)21(45)10-17/h2-12,15,23,25,28-30,32-34,36,38-47,49-51,53-55H,13-14H2,1H3/b9-4+/t15-,23-,25+,28-,29-,30+,32+,33+,34+,36-,38+,39+,40-,41-/m0/s1
• InChI Key: WJNXAFADOMWGIU-UFYQSDDJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₄O₂₂
• Molecular Weight: 888.80 g/mol
• Exact Mass: 888.23242303 g/mol
• Topological Polar Surface Area (TPSA): 351.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -1.25
• H-Bond Acceptor: 22
• H-Bond Donor: 12
• Rotatable Bonds: 11

Synonyms

• CHEMBL1957048

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5664	56.64%
Caco-2	-	0.8997	89.97%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5852	58.52%
OATP2B1 inhibitior	-	0.5740	57.40%
OATP1B1 inhibitior	+	0.8593	85.93%
OATP1B3 inhibitior	+	0.9678	96.78%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8058	80.58%
P-glycoprotein inhibitior	+	0.6329	63.29%
P-glycoprotein substrate	+	0.7368	73.68%
CYP3A4 substrate	+	0.7204	72.04%
CYP2C9 substrate	-	0.8193	81.93%
CYP2D6 substrate	-	0.8751	87.51%
CYP3A4 inhibition	-	0.9465	94.65%
CYP2C9 inhibition	-	0.9017	90.17%
CYP2C19 inhibition	-	0.9061	90.61%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.9241	92.41%
CYP2C8 inhibition	+	0.8883	88.83%
CYP inhibitory promiscuity	-	0.8565	85.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6151	61.51%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9096	90.96%
Skin irritation	-	0.8328	83.28%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	-	0.5137	51.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7944	79.44%
Micronuclear	+	0.6933	69.33%
Hepatotoxicity	-	0.5476	54.76%
skin sensitisation	-	0.8820	88.20%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.9816	98.16%
Acute Oral Toxicity (c)	III	0.6006	60.06%
Estrogen receptor binding	+	0.8222	82.22%
Androgen receptor binding	+	0.6401	64.01%
Thyroid receptor binding	+	0.5439	54.39%
Glucocorticoid receptor binding	+	0.5857	58.57%
Aromatase binding	+	0.5616	56.16%
PPAR gamma	+	0.7605	76.05%
Honey bee toxicity	-	0.6680	66.80%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9470	94.70%

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	99.92%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.61%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.28%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.37%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.03%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.72%	95.56%
CHEMBL3194	P02766	Transthyretin	91.53%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.34%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	90.45%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.07%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.04%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.72%	96.00%
CHEMBL4208	P20618	Proteasome component C5	88.11%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.02%	99.15%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	88.01%	80.78%
CHEMBL242	Q92731	Estrogen receptor beta	86.11%	98.35%
CHEMBL226	P30542	Adenosine A1 receptor	85.12%	95.93%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.05%	94.80%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.73%	91.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.59%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.83%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.63%	95.78%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.32%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.47%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.32%	95.89%
CHEMBL325	Q13547	Histone deacetylase 1	80.19%	95.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.08%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.01%	99.23%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 57400005
• NPASS: NPC275977
• ChEMBL: CHEMBL1957048
• LOTUS: LTS0115141
• wikiData: Q105306955