2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-Heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-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-46-yl]oxy]-3,4,5-trihydroxybenzoic acid

Details

• Internal ID: b608f80d-19ac-4d4c-ab77-55aa42edaccf
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-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-46-yl]oxy]-3,4,5-trihydroxybenzoic acid
• InChI: InChI=1S/C75H52O49/c76-23-1-14(2-24(77)40(23)84)66(102)121-61-59-34-12-112-68(104)17-10-32(47(91)50(94)37(17)36-16(70(106)119-59)5-27(80)42(86)49(36)93)115-57-21(7-29(82)44(88)54(57)98)72(108)124-64-62(122-67(103)15-3-25(78)41(85)26(79)4-15)60-35(118-75(64)111)13-113-69(105)18-9-31(114-56-20(65(100)101)6-28(81)43(87)53(56)97)46(90)51(95)38(18)39-19(71(107)120-60)11-33(48(92)52(39)96)116-58-22(8-30(83)45(89)55(58)99)73(109)123-63(61)74(110)117-34/h1-11,34-35,59-64,74-99,110-111H,12-13H2,(H,100,101)
• InChI Key: CTXDBFGLXYJPHA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₅₂O₄₉
• Molecular Weight: 1737.20 g/mol
• Exact Mass: 1736.1577180 g/mol
• Topological Polar Surface Area (TPSA): 820.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.07
• H-Bond Acceptor: 48
• H-Bond Donor: 27
• Rotatable Bonds: 7

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	-	0.8577	85.77%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5773	57.73%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.7645	76.45%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8610	86.10%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	+	0.5314	53.14%
CYP3A4 substrate	+	0.6515	65.15%
CYP2C9 substrate	-	0.7913	79.13%
CYP2D6 substrate	-	0.8691	86.91%
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	+	0.7942	79.42%
CYP inhibitory promiscuity	-	0.8823	88.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6378	63.78%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8960	89.60%
Skin irritation	-	0.8202	82.02%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7609	76.09%
Micronuclear	+	0.7533	75.33%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8570	85.70%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8176	81.76%
Acute Oral Toxicity (c)	III	0.4728	47.28%
Estrogen receptor binding	+	0.7095	70.95%
Androgen receptor binding	+	0.7283	72.83%
Thyroid receptor binding	+	0.5786	57.86%
Glucocorticoid receptor binding	+	0.5703	57.03%
Aromatase binding	+	0.6034	60.34%
PPAR gamma	+	0.7399	73.99%
Honey bee toxicity	-	0.7595	75.95%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
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	99.59%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.65%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.02%	83.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	95.58%	83.57%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	94.89%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.71%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.59%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.57%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.19%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.03%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.97%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.55%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.32%	95.50%
CHEMBL3194	P02766	Transthyretin	89.59%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.20%	95.78%
CHEMBL4208	P20618	Proteasome component C5	88.54%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.15%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.43%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.69%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.63%	93.00%
CHEMBL2581	P07339	Cathepsin D	82.60%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.01%	96.95%
CHEMBL2535	P11166	Glucose transporter	81.17%	98.75%
CHEMBL230	P35354	Cyclooxygenase-2	80.46%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	80.45%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	80.08%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.05%	97.09%

Plants that contains it

• Fordia fruticosa

Cross-Links

• PubChem: 162914025
• LOTUS: LTS0113860
• wikiData: Q104970117