(3,4,5,11,12,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 2-[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32,34,36-dodecaen-15-yl]-3,4,5-trihydroxybenzoate

Details

• Internal ID: 8d4bc508-cc6f-4279-8590-1e465117fde7
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 2-[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32,34,36-dodecaen-15-yl]-3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C5=C4C(=O)OC6C(C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC6OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C5=C4C(=O)OC6C(C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC6OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C68H48O44/c69-18-1-11(2-19(70)37(18)77)59(95)111-68-58-57(56-27(106-68)10-104-61(97)13-4-21(72)39(79)45(85)29(13)31-15(63(99)108-56)6-23(74)41(81)47(31)87)109-64(100)16-7-24(75)42(82)48(88)32(16)34-36(66(102)110-58)35(51(91)52(92)50(34)90)33-17(8-25(76)43(83)49(33)89)65(101)112-67-54(94)53(93)55-26(105-67)9-103-60(96)12-3-20(71)38(78)44(84)28(12)30-14(62(98)107-55)5-22(73)40(80)46(30)86/h1-8,26-27,53-58,67-94H,9-10H2
• InChI Key: GFNGHXNZIKQQFP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₄₈O₄₄
• Molecular Weight: 1569.10 g/mol
• Exact Mass: 1568.1518448 g/mol
• Topological Polar Surface Area (TPSA): 755.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 44
• H-Bond Donor: 26
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5715	57.15%
Caco-2	-	0.8573	85.73%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6466	64.66%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.7507	75.07%
OATP1B3 inhibitior	+	0.9671	96.71%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7868	78.68%
P-glycoprotein inhibitior	+	0.7415	74.15%
P-glycoprotein substrate	-	0.5247	52.47%
CYP3A4 substrate	+	0.6560	65.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8407	84.07%
CYP3A4 inhibition	-	0.8973	89.73%
CYP2C9 inhibition	-	0.7610	76.10%
CYP2C19 inhibition	-	0.8328	83.28%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.8879	88.79%
CYP2C8 inhibition	+	0.7260	72.60%
CYP inhibitory promiscuity	-	0.8132	81.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6485	64.85%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.8232	82.32%
Skin corrosion	-	0.9513	95.13%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7406	74.06%
Micronuclear	+	0.7733	77.33%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8976	89.76%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6377	63.77%
Acute Oral Toxicity (c)	III	0.4319	43.19%
Estrogen receptor binding	+	0.7032	70.32%
Androgen receptor binding	+	0.7103	71.03%
Thyroid receptor binding	+	0.5916	59.16%
Glucocorticoid receptor binding	+	0.5942	59.42%
Aromatase binding	+	0.6180	61.80%
PPAR gamma	+	0.7397	73.97%
Honey bee toxicity	-	0.7369	73.69%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9050	90.50%

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	99.11%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.26%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.77%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.64%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.60%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.78%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.25%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.15%	99.23%
CHEMBL2535	P11166	Glucose transporter	89.96%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.73%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.72%	94.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.32%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.43%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.41%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.02%	99.17%
CHEMBL3194	P02766	Transthyretin	85.85%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	85.45%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.82%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.44%	99.15%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.97%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.67%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.92%	100.00%
CHEMBL4530	P00488	Coagulation factor XIII	81.81%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.52%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	81.35%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.86%	93.03%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.59%	89.34%

Plants that contains it

• Rhoiptelea chiliantha

Cross-Links

• PubChem: 163045525
• LOTUS: LTS0273054
• wikiData: Q105007656