[(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 10868688-c7bd-4f38-9c81-7a64f0caf41f
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: [(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,14,23,33-35,41-53,55-56H,9H2/t14-,23+,33+,34+,35-,41+/m0/s1
• InChI Key: BKSCRMAUFBLCFV-DVNVKHOVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₃₀O₂₆
• Molecular Weight: 938.70 g/mol
• Exact Mass: 938.10253106 g/mol
• Topological Polar Surface Area (TPSA): 441.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.18
• H-Bond Acceptor: 26
• H-Bond Donor: 14
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8587	85.87%
Caco-2	-	0.8820	88.20%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6701	67.01%
OATP2B1 inhibitior	-	0.7070	70.70%
OATP1B1 inhibitior	+	0.7499	74.99%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8717	87.17%
P-glycoprotein inhibitior	+	0.7385	73.85%
P-glycoprotein substrate	-	0.5360	53.60%
CYP3A4 substrate	+	0.6666	66.66%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8691	86.91%
CYP3A4 inhibition	-	0.7723	77.23%
CYP2C9 inhibition	-	0.5282	52.82%
CYP2C19 inhibition	-	0.5326	53.26%
CYP2D6 inhibition	-	0.8326	83.26%
CYP1A2 inhibition	-	0.7483	74.83%
CYP2C8 inhibition	+	0.6596	65.96%
CYP inhibitory promiscuity	-	0.6668	66.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6567	65.67%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.8804	88.04%
Skin irritation	-	0.7391	73.91%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3614	36.14%
Micronuclear	+	0.7733	77.33%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.7242	72.42%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7453	74.53%
Acute Oral Toxicity (c)	III	0.4314	43.14%
Estrogen receptor binding	+	0.7929	79.29%
Androgen receptor binding	+	0.7467	74.67%
Thyroid receptor binding	-	0.4898	48.98%
Glucocorticoid receptor binding	+	0.5370	53.70%
Aromatase binding	-	0.5488	54.88%
PPAR gamma	+	0.6905	69.05%
Honey bee toxicity	-	0.7627	76.27%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9725	97.25%

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	98.97%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.69%	95.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.48%	83.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.65%	96.38%
CHEMBL1951	P21397	Monoamine oxidase A	92.56%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.63%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.31%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.86%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.46%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.45%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.20%	94.42%
CHEMBL3194	P02766	Transthyretin	87.11%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.05%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.98%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.85%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.59%	89.00%
CHEMBL4208	P20618	Proteasome component C5	85.49%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.28%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	85.24%	92.51%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	85.21%	97.53%
CHEMBL340	P08684	Cytochrome P450 3A4	84.86%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.38%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	81.18%	89.63%

Plants that contains it

• Cytinus hypocistis

Cross-Links

• PubChem: 163079032
• LOTUS: LTS0253127
• wikiData: Q104937766