CID 16174859

Details

• Internal ID: f944a1af-e98e-4960-96b0-2522386242d0
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7OC8=C(C(=C9C(=C8)C(=O)OCC2C(C(C(C(O2)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C29)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)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(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7OC8=C(C(=C9C(=C8)C(=O)OCC2C(C(C(C(O2)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C29)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)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/C123H86O78/c124-41-1-26(2-42(125)72(41)144)106(167)193-100-97-63(187-121(199-112(173)32-13-53(136)78(150)54(137)14-32)103(100)196-109(170)29-7-47(130)75(147)48(131)8-29)24-183-114(175)37-21-61(85(157)91(163)70(37)68-35(117(178)190-97)17-57(140)81(153)89(68)161)185-96-40(20-60(143)84(156)94(96)166)120(181)201-123-105(198-111(172)31-11-51(134)77(149)52(135)12-31)102(195-108(169)28-5-45(128)74(146)46(129)6-28)99-65(189-123)25-184-115(176)38-22-62(86(158)92(164)71(38)69-36(118(179)192-99)18-58(141)82(154)90(69)162)186-95-39(19-59(142)83(155)93(95)165)119(180)200-122-104(197-110(171)30-9-49(132)76(148)50(133)10-30)101(194-107(168)27-3-43(126)73(145)44(127)4-27)98-64(188-122)23-182-113(174)33-15-55(138)79(151)87(159)66(33)67-34(116(177)191-98)16-56(139)80(152)88(67)160/h1-22,63-65,97-105,121-166H,23-25H2
• InChI Key: WOIRQPDXTQYMBK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂₃H₈₆O₇₈
• Molecular Weight: 2811.90 g/mol
• Exact Mass: 2811.2796479 g/mol
• Topological Polar Surface Area (TPSA): 1310.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.80
• H-Bond Acceptor: 78
• H-Bond Donor: 43
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5561	55.61%
Caco-2	-	0.8547	85.47%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5967	59.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7135	71.35%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	+	0.5600	56.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9561	95.61%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	-	0.5726	57.26%
CYP3A4 substrate	+	0.6454	64.54%
CYP2C9 substrate	-	0.7986	79.86%
CYP2D6 substrate	-	0.8498	84.98%
CYP3A4 inhibition	-	0.8993	89.93%
CYP2C9 inhibition	-	0.8682	86.82%
CYP2C19 inhibition	-	0.8049	80.49%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.8484	84.84%
CYP2C8 inhibition	+	0.7653	76.53%
CYP inhibitory promiscuity	-	0.8911	89.11%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6562	65.62%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.8145	81.45%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7894	78.94%
Micronuclear	+	0.7833	78.33%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8148	81.48%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7837	78.37%
Acute Oral Toxicity (c)	III	0.5149	51.49%
Estrogen receptor binding	+	0.6523	65.23%
Androgen receptor binding	+	0.7395	73.95%
Thyroid receptor binding	+	0.7099	70.99%
Glucocorticoid receptor binding	+	0.7360	73.60%
Aromatase binding	+	0.7059	70.59%
PPAR gamma	+	0.7731	77.31%
Honey bee toxicity	-	0.8057	80.57%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8766	87.66%

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	98.48%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.26%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.28%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.66%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.53%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.01%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.74%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.34%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.98%	97.21%
CHEMBL3194	P02766	Transthyretin	88.71%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.74%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.26%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.09%	94.42%
CHEMBL4208	P20618	Proteasome component C5	86.50%	90.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.02%	96.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.45%	95.50%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.37%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.09%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.81%	95.89%
CHEMBL4530	P00488	Coagulation factor XIII	82.89%	96.00%
CHEMBL2535	P11166	Glucose transporter	82.28%	98.75%
CHEMBL2581	P07339	Cathepsin D	82.27%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.99%	94.73%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.74%	97.53%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.27%	92.62%
CHEMBL230	P35354	Cyclooxygenase-2	80.22%	89.63%

Plants that contains it

• Rosa rugosa

Cross-Links

• PubChem: 16174859
• LOTUS: LTS0255358
• wikiData: Q105309522