Cornusiin B

Details

• Internal ID: a07e4419-8974-4175-b819-44ea9cff7f43
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [1-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate
• InChI: InChI=1S/C48H30O30/c49-8-24(74-48(71)15-6-20(54)32(60)37(65)38(15)73-23-7-14-28-27-13(46(69)78-42(28)34(23)62)5-21(55)33(61)41(27)77-47(14)70)40(76-43(66)10-1-16(50)29(57)17(51)2-10)39-22(56)9-72-44(67)11-3-18(52)30(58)35(63)25(11)26-12(45(68)75-39)4-19(53)31(59)36(26)64/h1-8,22,24,39-40,50-65H,9H2
• InChI Key: IBUZLJOVINHPCM-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₀O₃₀
• Molecular Weight: 1086.70 g/mol
• Exact Mass: 1086.08218953 g/mol
• Topological Polar Surface Area (TPSA): 508.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.24
• H-Bond Acceptor: 30
• H-Bond Donor: 16
• Rotatable Bonds: 9

Synonyms

• 95263-70-0
• RefChem:919061
• SCHEMBL30357810
• D-Glucose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 2-(2-((5,10-dihydro-3,7,8-trihydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)-(1)benzopyran-2-yl)oxy)-3,4,5-trihydroxybenzoate) 3-(3,4,5-trihydroxybenzoate), stereoisomer

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6759	67.59%
Caco-2	-	0.8714	87.14%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5320	53.20%
OATP2B1 inhibitior	-	0.5688	56.88%
OATP1B1 inhibitior	+	0.7618	76.18%
OATP1B3 inhibitior	+	0.8874	88.74%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8244	82.44%
P-glycoprotein inhibitior	+	0.7403	74.03%
P-glycoprotein substrate	+	0.6474	64.74%
CYP3A4 substrate	+	0.6887	68.87%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8559	85.59%
CYP3A4 inhibition	-	0.8728	87.28%
CYP2C9 inhibition	-	0.9390	93.90%
CYP2C19 inhibition	-	0.9245	92.45%
CYP2D6 inhibition	-	0.9176	91.76%
CYP1A2 inhibition	-	0.8856	88.56%
CYP2C8 inhibition	+	0.8145	81.45%
CYP inhibitory promiscuity	-	0.9531	95.31%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6950	69.50%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7772	77.72%
Skin corrosion	-	0.9518	95.18%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7045	70.45%
Micronuclear	+	0.7933	79.33%
Hepatotoxicity	-	0.5718	57.18%
skin sensitisation	-	0.8283	82.83%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.9181	91.81%
Acute Oral Toxicity (c)	III	0.5736	57.36%
Estrogen receptor binding	+	0.7674	76.74%
Androgen receptor binding	+	0.7672	76.72%
Thyroid receptor binding	+	0.5622	56.22%
Glucocorticoid receptor binding	-	0.4741	47.41%
Aromatase binding	+	0.5979	59.79%
PPAR gamma	+	0.7437	74.37%
Honey bee toxicity	-	0.6603	66.03%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8471	84.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.69%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.67%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.43%	89.34%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.00%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.84%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.50%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.21%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.07%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.57%	83.00%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.14%	99.23%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	91.93%	97.31%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.78%	99.15%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.76%	97.21%
CHEMBL2535	P11166	Glucose transporter	91.37%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.96%	95.50%
CHEMBL3194	P02766	Transthyretin	89.97%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	87.21%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.62%	94.45%
CHEMBL4530	P00488	Coagulation factor XIII	86.22%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.22%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.79%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.59%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.22%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.21%	83.57%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.43%	85.31%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.40%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.89%	98.11%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.51%	96.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.43%	80.78%
CHEMBL4208	P20618	Proteasome component C5	81.12%	90.00%
CHEMBL1293289	P25440	Bromodomain-containing protein 2	80.64%	86.19%
CHEMBL3891	P07384	Calpain 1	80.49%	93.04%

Plants that contains it

• Cornus officinalis

Cross-Links

• PubChem: 16131156
• NPASS: NPC61638