7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one

Details

• Internal ID: 58521d12-900a-409d-aa14-0b4a7bba31ac
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)OC(=C(C4=O)OC)C5=CC(=C(C=C5)OC)O)O)OC)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)OC(=C(C4=O)OC)C5=CC(=C(C=C5)OC)O)O)OC)CO)O)O)O)O)O
• InChI: InChI=1S/C30H36O17/c1-10-18(33)22(37)24(39)29(43-10)47-28-23(38)19(34)16(9-31)46-30(28)45-15-8-14-17(20(35)26(15)41-3)21(36)27(42-4)25(44-14)11-5-6-13(40-2)12(32)7-11/h5-8,10,16,18-19,22-24,28-35,37-39H,9H2,1-4H3
• InChI Key: BVMIXLLPNDZDHI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₁₇
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.19524968 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -1.07
• H-Bond Acceptor: 17
• H-Bond Donor: 8
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5088	50.88%
Caco-2	-	0.8946	89.46%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6030	60.30%
OATP2B1 inhibitior	-	0.5772	57.72%
OATP1B1 inhibitior	+	0.9135	91.35%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6066	60.66%
P-glycoprotein inhibitior	-	0.5450	54.50%
P-glycoprotein substrate	+	0.6358	63.58%
CYP3A4 substrate	+	0.6529	65.29%
CYP2C9 substrate	-	0.8740	87.40%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	-	0.9371	93.71%
CYP2C9 inhibition	-	0.9410	94.10%
CYP2C19 inhibition	-	0.9438	94.38%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.9134	91.34%
CYP2C8 inhibition	+	0.7958	79.58%
CYP inhibitory promiscuity	-	0.7474	74.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7050	70.50%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9220	92.20%
Skin irritation	-	0.8406	84.06%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	-	0.5501	55.01%
Human Ether-a-go-go-Related Gene inhibition	+	0.7257	72.57%
Micronuclear	+	0.6433	64.33%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9409	94.09%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.9673	96.73%
Acute Oral Toxicity (c)	III	0.6685	66.85%
Estrogen receptor binding	+	0.8561	85.61%
Androgen receptor binding	-	0.4895	48.95%
Thyroid receptor binding	+	0.5485	54.85%
Glucocorticoid receptor binding	+	0.6344	63.44%
Aromatase binding	+	0.6168	61.68%
PPAR gamma	+	0.7136	71.36%
Honey bee toxicity	-	0.7152	71.52%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7605	76.05%

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	99.33%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.80%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.40%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.42%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.28%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	93.71%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.94%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.05%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.28%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.64%	86.92%
CHEMBL1937	Q92769	Histone deacetylase 2	86.45%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.76%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.61%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.23%	95.64%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.07%	96.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.69%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.41%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.06%	90.71%
CHEMBL3194	P02766	Transthyretin	80.61%	90.71%

Plants that contains it

• Tridax procumbens

Cross-Links

• PubChem: 163043382
• LOTUS: LTS0243055
• wikiData: Q104946643