[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4-dihydroxy-5-[(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)oxy]benzoate

Details

• Internal ID: 573c71b6-57de-4e67-a319-0e75adc7a3d8
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4-dihydroxy-5-[(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)oxy]benzoate
• InChI: InChI=1S/C55H32O34/c56-15-1-9(2-21(30(15)62)82-45-29-28-27-14(53(79)85-44(28)40(72)41(45)73)7-20(61)35(67)43(27)86-54(29)80)48(74)89-55-47-46(87-51(77)12-5-18(59)33(65)38(70)25(12)26-13(52(78)88-47)6-19(60)34(66)39(26)71)42-22(83-55)8-81-49(75)10-3-16(57)31(63)36(68)23(10)24-11(50(76)84-42)4-17(58)32(64)37(24)69/h1-7,22,42,46-47,55-73H,8H2/t22-,42-,46+,47-,55+/m1/s1
• InChI Key: PWEQQIYJKLTZPB-GEOMTETJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₃₂O₃₄
• Molecular Weight: 1236.80 g/mol
• Exact Mass: 1236.0774981 g/mol
• Topological Polar Surface Area (TPSA): 567.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.36
• H-Bond Acceptor: 34
• H-Bond Donor: 18
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6260	62.60%
Caco-2	-	0.8645	86.45%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6215	62.15%
OATP2B1 inhibitior	-	0.5697	56.97%
OATP1B1 inhibitior	+	0.7880	78.80%
OATP1B3 inhibitior	+	0.9124	91.24%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8391	83.91%
P-glycoprotein inhibitior	+	0.7429	74.29%
P-glycoprotein substrate	+	0.6049	60.49%
CYP3A4 substrate	+	0.6806	68.06%
CYP2C9 substrate	-	0.7967	79.67%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.8556	85.56%
CYP2C9 inhibition	-	0.8626	86.26%
CYP2C19 inhibition	-	0.8499	84.99%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.8350	83.50%
CYP2C8 inhibition	+	0.7879	78.79%
CYP inhibitory promiscuity	-	0.9047	90.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6996	69.96%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7725	77.25%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	+	0.5436	54.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.7348	73.48%
Micronuclear	+	0.7933	79.33%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8273	82.73%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.9219	92.19%
Acute Oral Toxicity (c)	III	0.5277	52.77%
Estrogen receptor binding	+	0.7730	77.30%
Androgen receptor binding	+	0.7544	75.44%
Thyroid receptor binding	+	0.5638	56.38%
Glucocorticoid receptor binding	+	0.5562	55.62%
Aromatase binding	+	0.6233	62.33%
PPAR gamma	+	0.7423	74.23%
Honey bee toxicity	-	0.7283	72.83%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5251	52.51%
Fish aquatic toxicity	+	0.8919	89.19%

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	99.16%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.69%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.85%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.72%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.30%	95.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.63%	89.34%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.02%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.18%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.69%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.29%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.79%	96.95%
CHEMBL3194	P02766	Transthyretin	90.62%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.58%	83.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.14%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.13%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.33%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.19%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.44%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.21%	95.78%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.19%	94.42%
CHEMBL220	P22303	Acetylcholinesterase	85.06%	94.45%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.86%	97.31%
CHEMBL340	P08684	Cytochrome P450 3A4	84.45%	91.19%
CHEMBL2535	P11166	Glucose transporter	83.99%	98.75%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	83.80%	100.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.09%	96.00%
CHEMBL2581	P07339	Cathepsin D	81.05%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.91%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.39%	97.09%

Plants that contains it

• Rosa davurica

Cross-Links

• PubChem: 16168976
• LOTUS: LTS0106537
• wikiData: Q105215797