[4,5,6,12,20,21,22,25,26,30,31,32,46,47,48,51,52-Heptadecahydroxy-9,17,35,43,55,61-hexaoxo-38,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-64-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: c6f3c9d8-84bb-400d-9e4a-b7565ef4b06b
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [4,5,6,12,20,21,22,25,26,30,31,32,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-38,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-64-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C3C(C(C(O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(C(C7OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2OC2=C(C(=C(C(=C2)C(=O)O1)C1=C(C(=C(C=C1C(=O)O3)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
• SMILES (Isomeric): C1C2C3C(C(C(O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(C(C7OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2OC2=C(C(=C(C(=C2)C(=O)O1)C1=C(C(=C(C=C1C(=O)O3)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
• InChI: InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36-13-111-69(105)20-11-34(49(93)53(97)40(20)39-19(70(106)117-59)8-31(83)46(90)52(39)96)113-58-23(10-33(85)48(92)56(58)100)73(109)122-64-62(120-66(102)16-3-26(78)43(87)27(79)4-16)60-37(116-75(64)123-67(103)17-5-28(80)44(88)29(81)6-17)14-112-68(104)18-7-30(82)45(89)51(95)38(18)41-21(71(107)118-60)12-35(50(94)54(41)98)114-57-22(9-32(84)47(91)55(57)99)72(108)121-63(61)74(110)115-36/h1-12,36-37,59-64,74-100,110H,13-14H2
• InChI Key: PMIIGXXILLZWMK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₅₂O₄₈
• Molecular Weight: 1721.20 g/mol
• Exact Mass: 1720.1628034 g/mol
• Topological Polar Surface Area (TPSA): 800.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 48
• H-Bond Donor: 26
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6572	65.72%
Caco-2	-	0.8579	85.79%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5773	57.73%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.7384	73.84%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	+	0.5200	52.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8101	81.01%
P-glycoprotein inhibitior	+	0.7429	74.29%
P-glycoprotein substrate	-	0.5158	51.58%
CYP3A4 substrate	+	0.6591	65.91%
CYP2C9 substrate	-	0.6032	60.32%
CYP2D6 substrate	-	0.8525	85.25%
CYP3A4 inhibition	-	0.9083	90.83%
CYP2C9 inhibition	-	0.8138	81.38%
CYP2C19 inhibition	-	0.8178	81.78%
CYP2D6 inhibition	-	0.9063	90.63%
CYP1A2 inhibition	-	0.8575	85.75%
CYP2C8 inhibition	+	0.6995	69.95%
CYP inhibitory promiscuity	-	0.8823	88.23%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6378	63.78%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.8202	82.02%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	+	0.5146	51.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7455	74.55%
Micronuclear	+	0.7533	75.33%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8570	85.70%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8906	89.06%
Acute Oral Toxicity (c)	III	0.4728	47.28%
Estrogen receptor binding	+	0.7147	71.47%
Androgen receptor binding	+	0.7304	73.04%
Thyroid receptor binding	+	0.5849	58.49%
Glucocorticoid receptor binding	+	0.5823	58.23%
Aromatase binding	+	0.6161	61.61%
PPAR gamma	+	0.7340	73.40%
Honey bee toxicity	-	0.7934	79.34%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8794	87.94%

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	99.65%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.66%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.49%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.39%	83.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.17%	94.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.41%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.93%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.30%	99.23%
CHEMBL4208	P20618	Proteasome component C5	89.08%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.96%	99.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.91%	83.57%
CHEMBL2581	P07339	Cathepsin D	87.02%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.93%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.28%	99.15%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.25%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.85%	95.56%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.90%	80.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.33%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.17%	95.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.92%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.21%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	80.88%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.83%	92.94%

Plants that contains it

• Cuphea hyssopifolia

Cross-Links

• PubChem: 162895921
• LOTUS: LTS0018496
• wikiData: Q105211487