43-(3,4-Dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone

Details

• Internal ID: ddd81241-da3c-4376-90f7-09ffc6d21452
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: 43-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone
• SMILES (Canonical): C1C(C(OC2=C1C3=C(C4C5C6C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)C1=C(C(=O)C4(C1C(=O)O5)O3)O)C(=O)O6)O)O)O)C(=C2)O)C1=CC(=C(C=C1)O)O)O
• SMILES (Isomeric): C1C(C(OC2=C1C3=C(C4C5C6C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)C1=C(C(=O)C4(C1C(=O)O5)O3)O)C(=O)O6)O)O)O)C(=C2)O)C1=CC(=C(C=C1)O)O)O
• InChI: InChI=1S/C55H36O30/c56-15-2-1-10(3-16(15)57)44-21(62)4-11-22(80-44)8-17(58)27-32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)81-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(28)69)31-33(54(78)83-47)55(32,85-45(11)27)49(73)42(31)71/h1-3,5-8,21,23,32-33,44,46-48,56-72H,4,9H2
• InChI Key: RPBLSHQREQHARI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₃₆O₃₀
• Molecular Weight: 1176.90 g/mol
• Exact Mass: 1176.12913973 g/mol
• Topological Polar Surface Area (TPSA): 511.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 30
• H-Bond Donor: 17
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9521	95.21%
Caco-2	-	0.8735	87.35%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7483	74.83%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8279	82.79%
OATP1B3 inhibitior	+	0.9553	95.53%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6471	64.71%
P-glycoprotein inhibitior	+	0.7299	72.99%
P-glycoprotein substrate	+	0.6651	66.51%
CYP3A4 substrate	+	0.7145	71.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8221	82.21%
CYP3A4 inhibition	-	0.7326	73.26%
CYP2C9 inhibition	+	0.5424	54.24%
CYP2C19 inhibition	-	0.6575	65.75%
CYP2D6 inhibition	-	0.7770	77.70%
CYP1A2 inhibition	-	0.7860	78.60%
CYP2C8 inhibition	+	0.7997	79.97%
CYP inhibitory promiscuity	-	0.7852	78.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5100	51.00%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.7158	71.58%
Skin corrosion	-	0.9234	92.34%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6608	66.08%
Micronuclear	+	0.8033	80.33%
Hepatotoxicity	-	0.5998	59.98%
skin sensitisation	-	0.7728	77.28%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.3957	39.57%
Estrogen receptor binding	+	0.7857	78.57%
Androgen receptor binding	+	0.7736	77.36%
Thyroid receptor binding	+	0.5301	53.01%
Glucocorticoid receptor binding	-	0.4822	48.22%
Aromatase binding	+	0.6013	60.13%
PPAR gamma	+	0.7483	74.83%
Honey bee toxicity	-	0.6074	60.74%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9715	97.15%

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	99.83%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.67%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.99%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.22%	97.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	93.53%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.10%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.91%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.49%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.21%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.10%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.47%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.27%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.94%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.01%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.02%	86.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.96%	96.37%
CHEMBL4530	P00488	Coagulation factor XIII	83.98%	96.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.77%	91.38%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.55%	92.88%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.45%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	82.35%	94.73%
CHEMBL4208	P20618	Proteasome component C5	82.23%	90.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.13%	85.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.70%	93.03%
CHEMBL2535	P11166	Glucose transporter	81.39%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.31%	94.00%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	80.16%	95.48%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.13%	94.45%

Plants that contains it

• Quercus dentata

Cross-Links

• PubChem: 162906815
• LOTUS: LTS0032226
• wikiData: Q105242597