CID 16181829

Details

• Internal ID: 7f725479-545c-4ec8-b9d0-e7b510a08bb2
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• SMILES (Canonical): C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C(C(=C7OC9=CC(=CC(=C9O)O)C(=O)OC1C2C(C(C(O1)CO)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C(C(=C7OC9=CC(=CC(=C9O)O)C(=O)OC1C2C(C(C(O1)CO)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C68H48O44/c69-10-28-44(85)55-57(109-64(99)17-8-25(76)41(82)47(88)32(17)30-15(62(97)107-55)6-23(74)39(80)45(30)86)67(104-28)112-60(95)13-3-21(72)38(79)27(4-13)103-54-36-35(50(91)51(92)52(54)93)34-14(5-22(73)43(84)49(34)90)61(96)102-11-29-53(106-66(36)101)56-58(68(105-29)111-59(94)12-1-19(70)37(78)20(71)2-12)110-65(100)18-9-26(77)42(83)48(89)33(18)31-16(63(98)108-56)7-24(75)40(81)46(31)87/h1-9,28-29,44,53,55-58,67-93H,10-11H2
• InChI Key: AWWZTMCKNVRAEN-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): 744.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 44
• H-Bond Donor: 25
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5492	54.92%
Caco-2	-	0.8569	85.69%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4835	48.35%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	-	0.3175	31.75%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8675	86.75%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	+	0.5342	53.42%
CYP3A4 substrate	+	0.6776	67.76%
CYP2C9 substrate	-	0.8026	80.26%
CYP2D6 substrate	-	0.8450	84.50%
CYP3A4 inhibition	-	0.9299	92.99%
CYP2C9 inhibition	-	0.9354	93.54%
CYP2C19 inhibition	-	0.8447	84.47%
CYP2D6 inhibition	-	0.9585	95.85%
CYP1A2 inhibition	-	0.9116	91.16%
CYP2C8 inhibition	+	0.7204	72.04%
CYP inhibitory promiscuity	-	0.9123	91.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7049	70.49%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.8414	84.14%
Skin corrosion	-	0.9642	96.42%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7407	74.07%
Micronuclear	+	0.6233	62.33%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8622	86.22%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8030	80.30%
Acute Oral Toxicity (c)	IV	0.4182	41.82%
Estrogen receptor binding	+	0.6986	69.86%
Androgen receptor binding	+	0.7147	71.47%
Thyroid receptor binding	+	0.5875	58.75%
Glucocorticoid receptor binding	+	0.6074	60.74%
Aromatase binding	+	0.6211	62.11%
PPAR gamma	+	0.7441	74.41%
Honey bee toxicity	-	0.7272	72.72%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5649	56.49%
Fish aquatic toxicity	+	0.8051	80.51%

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	99.23%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.65%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.57%	95.17%
CHEMBL220	P22303	Acetylcholinesterase	93.17%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.07%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.03%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.83%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.52%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.11%	86.33%
CHEMBL3194	P02766	Transthyretin	89.34%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.14%	86.92%
CHEMBL2581	P07339	Cathepsin D	88.06%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.65%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.29%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.97%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.06%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.37%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.66%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.64%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.28%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.03%	83.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.87%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.82%	99.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.50%	96.61%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.49%	80.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.92%	95.78%

Plants that contains it

• Sanguisorba officinalis

Cross-Links

• PubChem: 16181829
• LOTUS: LTS0198048
• wikiData: Q104920346