CID 16165067

Details

• Internal ID: 03a3f6e2-c8c7-4dcb-a165-424fed595061
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• SMILES (Canonical): C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)OC7=C(C(=C(C=C7C(=O)OC8C(C(C9C(O8)COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)OC7=C(C(=C(C=C7C(=O)O[C@H]8[C@@H]([C@H]([C@H]9[C@H](O8)COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)88)65(102)119-61-59-38(115-74(111)63(61)121-67(104)18-5-29(80)46(90)30(81)6-18)14-112-70(107)23-13-37(52(96)56(100)43(23)42-22(71(108)117-59)11-35(86)50(94)55(42)99)114-58-24(12-36(87)51(95)57(58)101)73(110)123-75-64(122-68(105)19-7-31(82)47(91)32(83)8-19)62(120-66(103)17-3-27(78)45(89)28(79)4-17)60-39(116-75)15-113-69(106)20-9-33(84)48(92)53(97)40(20)41-21(72(109)118-60)10-34(85)49(93)54(41)98/h1-13,38-39,59-64,74-101,111H,14-15H2/t38-,39-,59-,60-,61+,62+,63-,64-,74-,75+/m1/s1
• InChI Key: PNNKYDFJHCUHIQ-OXHLMTFOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₅₄O₄₈
• Molecular Weight: 1723.20 g/mol
• Exact Mass: 1722.1784534 g/mol
• Topological Polar Surface Area (TPSA): 811.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 48
• H-Bond Donor: 27
• Rotatable Bonds: 12

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	-	0.8559	85.59%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5773	57.73%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.7202	72.02%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	+	0.5200	52.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9194	91.94%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6677	66.77%
CYP2C9 substrate	-	0.7989	79.89%
CYP2D6 substrate	-	0.8540	85.40%
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	+	0.7726	77.26%
CYP inhibitory promiscuity	-	0.8823	88.23%
UGT catelyzed	+	0.8000	80.00%
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	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7640	76.40%
Micronuclear	+	0.7533	75.33%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8570	85.70%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8352	83.52%
Acute Oral Toxicity (c)	III	0.4728	47.28%
Estrogen receptor binding	+	0.6958	69.58%
Androgen receptor binding	+	0.7340	73.40%
Thyroid receptor binding	+	0.6249	62.49%
Glucocorticoid receptor binding	+	0.6420	64.20%
Aromatase binding	+	0.6463	64.63%
PPAR gamma	+	0.7423	74.23%
Honey bee toxicity	-	0.7771	77.71%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.66%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.41%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.28%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.96%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.53%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.00%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.65%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.28%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.61%	99.15%
CHEMBL3194	P02766	Transthyretin	88.43%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.01%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.39%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.15%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.98%	96.21%
CHEMBL4208	P20618	Proteasome component C5	85.44%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.27%	95.89%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.77%	96.00%
CHEMBL2581	P07339	Cathepsin D	84.53%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.27%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.09%	97.09%
CHEMBL4530	P00488	Coagulation factor XIII	81.47%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.64%	89.34%
CHEMBL2535	P11166	Glucose transporter	80.38%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.27%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.15%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.13%	91.19%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.02%	97.53%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.01%	96.95%

Plants that contains it

• Euphorbia prostrata
• Rosa rugosa
• Syzygium aromaticum

Cross-Links

• PubChem: 16165067
• LOTUS: LTS0153830
• wikiData: Q105212059