(1R,2R,19R,36R,42R,43S,48R,49S,55R)-42-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,24,25,26,29,30,31,34,43,46-pentadecahydroxy-3,17,20,37,41,50,53-heptaoxadodecacyclo[26.21.3.333,49.111,15.02,19.05,10.022,27.032,52.036,48.038,47.040,45.036,55]hexapentaconta-5,7,9,11(56),12,14,22,24,26,28(52),29,31,33,38(47),39,45-hexadecaene-4,16,21,35,51,54-hexone

Details

• Internal ID: 0caa50e4-9ee8-48e6-a945-ed56514c715f
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: (1R,2R,19R,36R,42R,43S,48R,49S,55R)-42-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,24,25,26,29,30,31,34,43,46-pentadecahydroxy-3,17,20,37,41,50,53-heptaoxadodecacyclo[26.21.3.333,49.111,15.02,19.05,10.022,27.032,52.036,48.038,47.040,45.036,55]hexapentaconta-5,7,9,11(56),12,14,22,24,26,28(52),29,31,33,38(47),39,45-hexadecaene-4,16,21,35,51,54-hexone
• InChI: InChI=1S/C55H36O30/c56-16-2-1-10(3-17(16)57)45-20(60)5-11-21(80-45)8-22-26(33(11)61)31-47-48-46-23(9-79-50(74)15-4-12(34(62)43(71)35(15)63)24-13(52(76)82-46)6-18(58)36(64)38(24)66)81-51(75)14-7-19(59)37(65)39(67)25(14)27-29(53(77)84-48)28(41(69)44(72)40(27)68)30-32(54(78)83-47)55(31,85-22)49(73)42(30)70/h1-4,6-8,20,23,31-32,45-48,56-72H,5,9H2/t20-,23+,31+,32-,45+,46+,47-,48-,55+/m0/s1
• InChI Key: MJSAJAUBMNOEPV-ASURQFEXSA-N
• Popularity: 2 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	+	0.9560	95.60%
Caco-2	-	0.8742	87.42%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7346	73.46%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8211	82.11%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6694	66.94%
P-glycoprotein inhibitior	+	0.7271	72.71%
P-glycoprotein substrate	+	0.6946	69.46%
CYP3A4 substrate	+	0.7237	72.37%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.8392	83.92%
CYP3A4 inhibition	-	0.8542	85.42%
CYP2C9 inhibition	-	0.5345	53.45%
CYP2C19 inhibition	-	0.6880	68.80%
CYP2D6 inhibition	-	0.8334	83.34%
CYP1A2 inhibition	-	0.8209	82.09%
CYP2C8 inhibition	+	0.8159	81.59%
CYP inhibitory promiscuity	-	0.8650	86.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5428	54.28%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.8969	89.69%
Skin irritation	-	0.7242	72.42%
Skin corrosion	-	0.9250	92.50%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6431	64.31%
Micronuclear	+	0.8033	80.33%
Hepatotoxicity	-	0.6020	60.20%
skin sensitisation	-	0.7792	77.92%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5527	55.27%
Acute Oral Toxicity (c)	III	0.3619	36.19%
Estrogen receptor binding	+	0.7837	78.37%
Androgen receptor binding	+	0.7736	77.36%
Thyroid receptor binding	+	0.5310	53.10%
Glucocorticoid receptor binding	-	0.4834	48.34%
Aromatase binding	+	0.5981	59.81%
PPAR gamma	+	0.7524	75.24%
Honey bee toxicity	-	0.6235	62.35%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9730	97.30%

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	99.93%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.89%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.30%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.64%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.21%	85.14%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	94.05%	96.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.94%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.77%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.57%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.55%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.24%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.36%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.98%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.94%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.66%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.30%	94.45%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.17%	96.37%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.65%	91.38%
CHEMBL4530	P00488	Coagulation factor XIII	84.35%	96.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.05%	85.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.68%	93.03%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.46%	92.88%
CHEMBL2535	P11166	Glucose transporter	82.03%	98.75%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.97%	96.12%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	80.55%	95.48%
CHEMBL1902	P62942	FK506-binding protein 1A	80.39%	97.05%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.28%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.21%	96.38%
CHEMBL4208	P20618	Proteasome component C5	80.19%	90.00%

Plants that contains it

• Castanopsis sieboldii

Cross-Links

• PubChem: 162996992
• LOTUS: LTS0209033
• wikiData: Q105165620