7-Methyl-3-(3,4,5-trihydroxyphenyl)-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one

Details

• Internal ID: de992f4e-b37a-4f05-9331-70a72cee3e2d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 7-methyl-3-(3,4,5-trihydroxyphenyl)-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=O)C=C5C4=C3C=C(O5)C)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=O)C=C5C4=C3C=C(O5)C)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C30H32O16/c1-9-3-13-19-16(42-9)6-12(31)7-17(19)44-27(11-4-14(32)21(35)15(33)5-11)28(13)46-30-26(40)24(38)22(36)18(45-30)8-41-29-25(39)23(37)20(34)10(2)43-29/h3-7,10,18,20,22-26,29-30,32-40H,8H2,1-2H3
• InChI Key: BLQGGUCBKRCYIY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₂O₁₆
• Molecular Weight: 648.60 g/mol
• Exact Mass: 648.16903493 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -0.34
• H-Bond Acceptor: 16
• H-Bond Donor: 9
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4659	46.59%
Caco-2	-	0.8977	89.77%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7552	75.52%
OATP2B1 inhibitior	-	0.7115	71.15%
OATP1B1 inhibitior	+	0.8636	86.36%
OATP1B3 inhibitior	+	0.9107	91.07%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8292	82.92%
P-glycoprotein inhibitior	-	0.5413	54.13%
P-glycoprotein substrate	+	0.5117	51.17%
CYP3A4 substrate	+	0.6439	64.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8464	84.64%
CYP3A4 inhibition	-	0.8904	89.04%
CYP2C9 inhibition	-	0.9134	91.34%
CYP2C19 inhibition	-	0.9158	91.58%
CYP2D6 inhibition	-	0.9500	95.00%
CYP1A2 inhibition	-	0.8713	87.13%
CYP2C8 inhibition	+	0.7005	70.05%
CYP inhibitory promiscuity	-	0.6602	66.02%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7067	70.67%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9288	92.88%
Skin irritation	-	0.8277	82.77%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.5664	56.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7716	77.16%
Micronuclear	+	0.7292	72.92%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.9381	93.81%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.9578	95.78%
Acute Oral Toxicity (c)	III	0.6245	62.45%
Estrogen receptor binding	+	0.8155	81.55%
Androgen receptor binding	+	0.6608	66.08%
Thyroid receptor binding	+	0.5185	51.85%
Glucocorticoid receptor binding	+	0.6615	66.15%
Aromatase binding	+	0.6083	60.83%
PPAR gamma	+	0.6904	69.04%
Honey bee toxicity	-	0.8008	80.08%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6450	64.50%
Fish aquatic toxicity	+	0.9179	91.79%

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%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.97%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.35%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.39%	97.36%
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.84%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.09%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	92.38%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.36%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.33%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.10%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.19%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.88%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.61%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.79%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.12%	81.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.06%	91.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.97%	95.64%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.44%	83.57%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.49%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.51%	97.09%

Plants that contains it

• Ribes nigrum

Cross-Links

• PubChem: 137199991
• LOTUS: LTS0175586
• wikiData: Q104938096