(6'''-O-(Delphinidin 3-O-(6''-O-p-coumaroyl-glucoside) 7-O-glucosyl)) (6''''-O-(kaempferol 3,7-di-O-glucoside, 4'-O-glucosyl))succinate

Details

• Internal ID: 383d3227-9645-437e-95e6-8df42b6b6e26
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides
• IUPAC Name: 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-7-yl]oxyoxan-2-yl]methyl] butanedioate
• InChI: InChI=1S/C73H78O42/c74-20-40-50(85)56(91)61(96)70(110-40)106-31-16-34(78)48-38(18-31)108-67(68(55(48)90)115-73-65(100)57(92)51(86)41(21-75)111-73)26-4-8-29(9-5-26)104-69-62(97)58(93)52(87)42(112-69)22-102-46(82)11-12-47(83)103-23-43-53(88)59(94)63(98)71(113-43)105-30-15-33(77)32-19-39(66(107-37(32)17-30)27-13-35(79)49(84)36(80)14-27)109-72-64(99)60(95)54(89)44(114-72)24-101-45(81)10-3-25-1-6-28(76)7-2-25/h1-10,13-19,40-44,50-54,56-65,69-75,85-89,91-100H,11-12,20-24H2,(H5-,76,77,78,79,80,81,84,90)/p+1/t40-,41+,42+,43+,44+,50+,51+,52+,53+,54+,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,69+,70+,71+,72+,73-/m0/s1
• InChI Key: WBACEWHKWYCCAO-WVWFYMLZSA-O
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₃H₇₉O₄₂+
• Molecular Weight: 1628.40 g/mol
• Exact Mass: 1627.4045915 g/mol
• Topological Polar Surface Area (TPSA): 664.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -4.87
• H-Bond Acceptor: 41
• H-Bond Donor: 23
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7849	78.49%
Caco-2	-	0.8566	85.66%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6339	63.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8386	83.86%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6037	60.37%
BSEP inhibitior	+	0.9574	95.74%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.6830	68.30%
CYP3A4 substrate	+	0.7235	72.35%
CYP2C9 substrate	-	0.6149	61.49%
CYP2D6 substrate	-	0.8637	86.37%
CYP3A4 inhibition	-	0.9157	91.57%
CYP2C9 inhibition	-	0.8570	85.70%
CYP2C19 inhibition	-	0.7631	76.31%
CYP2D6 inhibition	-	0.8924	89.24%
CYP1A2 inhibition	-	0.7178	71.78%
CYP2C8 inhibition	+	0.8958	89.58%
CYP inhibitory promiscuity	-	0.8867	88.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6910	69.10%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8960	89.60%
Skin irritation	-	0.8298	82.98%
Skin corrosion	-	0.9589	95.89%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7365	73.65%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8822	88.22%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.9601	96.01%
Acute Oral Toxicity (c)	III	0.4612	46.12%
Estrogen receptor binding	+	0.6219	62.19%
Androgen receptor binding	+	0.7393	73.93%
Thyroid receptor binding	+	0.6774	67.74%
Glucocorticoid receptor binding	+	0.7611	76.11%
Aromatase binding	+	0.7070	70.70%
PPAR gamma	+	0.7743	77.43%
Honey bee toxicity	-	0.6661	66.61%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9712	97.12%

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	99.87%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.18%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	98.33%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.19%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.20%	97.09%
CHEMBL3194	P02766	Transthyretin	96.00%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.72%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.15%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.53%	99.15%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.36%	95.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.95%	94.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	93.10%	95.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.50%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.03%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.16%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.39%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	87.31%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.84%	91.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.32%	95.50%
CHEMBL242	Q92731	Estrogen receptor beta	86.15%	98.35%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.88%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.76%	96.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.66%	95.83%
CHEMBL3401	O75469	Pregnane X receptor	84.24%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.47%	89.62%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.59%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.56%	92.62%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.55%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.37%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.97%	94.33%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.22%	92.32%

Plants that contains it

• Agapanthus praecox

Cross-Links

• PubChem: 163183864
• LOTUS: LTS0055282
• wikiData: Q105300576