[3,4,5-Trihydroxy-6-[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

Details

• Internal ID: 6c776609-2677-4513-a710-5f655e6483ab
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: [3,4,5-trihydroxy-6-[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
• SMILES (Canonical): C1C(C(C(CC1(C(=O)OCC2C(C(C(C(O2)OC3=C(C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(CC1(C(=O)OCC2C(C(C(C(O2)OC3=C(C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C28H30O17/c29-10-3-1-9(2-4-10)24-22(38)20(36)16-11(30)5-14(19(35)25(16)45-24)43-26-23(39)21(37)18(34)15(44-26)8-42-27(40)28(41)6-12(31)17(33)13(32)7-28/h1-5,12-13,15,17-18,21,23,26,29-35,37-39,41H,6-8H2
• InChI Key: KNYZHZVZURTVHM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀O₁₇
• Molecular Weight: 638.50 g/mol
• Exact Mass: 638.14829948 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -2.38
• H-Bond Acceptor: 17
• H-Bond Donor: 11
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4634	46.34%
Caco-2	-	0.9019	90.19%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6222	62.22%
OATP2B1 inhibitior	-	0.5689	56.89%
OATP1B1 inhibitior	+	0.8851	88.51%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6450	64.50%
P-glycoprotein inhibitior	-	0.4312	43.12%
P-glycoprotein substrate	-	0.5282	52.82%
CYP3A4 substrate	+	0.6658	66.58%
CYP2C9 substrate	-	0.6178	61.78%
CYP2D6 substrate	-	0.8608	86.08%
CYP3A4 inhibition	-	0.8983	89.83%
CYP2C9 inhibition	-	0.9375	93.75%
CYP2C19 inhibition	-	0.8930	89.30%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.9386	93.86%
CYP2C8 inhibition	+	0.7465	74.65%
CYP inhibitory promiscuity	-	0.9584	95.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6670	66.70%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9002	90.02%
Skin irritation	-	0.8171	81.71%
Skin corrosion	-	0.9551	95.51%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6679	66.79%
Micronuclear	+	0.6233	62.33%
Hepatotoxicity	-	0.6446	64.46%
skin sensitisation	-	0.9036	90.36%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.9182	91.82%
Acute Oral Toxicity (c)	III	0.4531	45.31%
Estrogen receptor binding	+	0.7739	77.39%
Androgen receptor binding	+	0.7103	71.03%
Thyroid receptor binding	-	0.5532	55.32%
Glucocorticoid receptor binding	-	0.4716	47.16%
Aromatase binding	+	0.6447	64.47%
PPAR gamma	+	0.6608	66.08%
Honey bee toxicity	-	0.7605	76.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6549	65.49%
Fish aquatic toxicity	+	0.9329	93.29%

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	99.84%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.48%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.36%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.12%	94.45%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.27%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.50%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.87%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.69%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.52%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.89%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.86%	95.78%
CHEMBL3194	P02766	Transthyretin	86.72%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.40%	92.94%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.17%	99.15%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.98%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	83.75%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.58%	86.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.41%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.31%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.21%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	81.97%	94.75%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.92%	95.83%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.86%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.64%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.38%	100.00%

Plants that contains it

• Ephedra alata

Cross-Links

• PubChem: 73829994
• LOTUS: LTS0196145
• wikiData: Q105143689