[1,18,19,23,23-Pentahydroxy-2,5,15-trioxo-10,11-bis[(3,4,5-trihydroxybenzoyl)oxy]-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraen-12-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: bd6fde8b-80c5-467b-8599-73c84e918dfe
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [1,18,19,23,23-pentahydroxy-2,5,15-trioxo-10,11-bis[(3,4,5-trihydroxybenzoyl)oxy]-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraen-12-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O1)O)O
• SMILES (Isomeric): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O1)O)O
• InChI: InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2
• InChI Key: QFJVFTCFAZSXCY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₃₀O₂₇
• Molecular Weight: 954.70 g/mol
• Exact Mass: 954.09744568 g/mol
• Topological Polar Surface Area (TPSA): 450.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -1.08
• H-Bond Acceptor: 27
• 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	+	0.7612	76.12%
Caco-2	-	0.8761	87.61%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6690	66.90%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.7404	74.04%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6981	69.81%
P-glycoprotein inhibitior	+	0.7493	74.93%
P-glycoprotein substrate	+	0.5762	57.62%
CYP3A4 substrate	+	0.6837	68.37%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.8687	86.87%
CYP3A4 inhibition	-	0.8235	82.35%
CYP2C9 inhibition	-	0.5802	58.02%
CYP2C19 inhibition	-	0.5313	53.13%
CYP2D6 inhibition	-	0.8388	83.88%
CYP1A2 inhibition	-	0.7992	79.92%
CYP2C8 inhibition	+	0.7074	70.74%
CYP inhibitory promiscuity	-	0.7826	78.26%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6394	63.94%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.8924	89.24%
Skin irritation	-	0.7325	73.25%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	+	0.5646	56.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4331	43.31%
Micronuclear	+	0.7733	77.33%
Hepatotoxicity	-	0.6322	63.22%
skin sensitisation	-	0.7419	74.19%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8349	83.49%
Acute Oral Toxicity (c)	III	0.4653	46.53%
Estrogen receptor binding	+	0.7655	76.55%
Androgen receptor binding	+	0.7729	77.29%
Thyroid receptor binding	+	0.5207	52.07%
Glucocorticoid receptor binding	+	0.5847	58.47%
Aromatase binding	+	0.5771	57.71%
PPAR gamma	+	0.7360	73.60%
Honey bee toxicity	-	0.7656	76.56%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9721	97.21%

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	99.70%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.16%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	93.93%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.81%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.49%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.44%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.77%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.65%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.01%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.16%	92.94%
CHEMBL2581	P07339	Cathepsin D	87.13%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.66%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.31%	94.42%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.57%	91.07%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.08%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.48%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.28%	99.15%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.00%	85.31%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.96%	90.24%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.57%	95.17%
CHEMBL5255	O00206	Toll-like receptor 4	81.97%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.75%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.61%	92.62%
CHEMBL4208	P20618	Proteasome component C5	80.51%	90.00%

Plants that contains it

• Cornus officinalis
• Helenium arizonicum

Cross-Links

• PubChem: 5089887
• NPASS: NPC289437