CID 16170043

Details

• Internal ID: d58c72d5-55c5-4ad1-af86-b161336e7aa2
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• SMILES (Canonical): C1C2C(C(C(C(O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)OC7C(C8C(COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)OC7O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C(C(C(C(O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)OC7C(C8C(COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)OC7O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O
• InChI: InChI=1S/C61H46O40/c62-19-1-12(2-20(63)34(19)70)53(83)99-50-46(82)60(90)95-28-10-92-56(86)15-6-24(67)37(73)42(78)31(15)33-17(58(88)97-48(28)50)9-27(40(76)44(33)80)94-47-18(8-26(69)39(75)45(47)81)59(89)101-52-51(100-54(84)13-3-21(64)35(71)22(65)4-13)49-29(96-61(52)91)11-93-55(85)14-5-23(66)36(72)41(77)30(14)32-16(57(87)98-49)7-25(68)38(74)43(32)79/h1-9,28-29,46,48-52,60-82,90-91H,10-11H2
• InChI Key: IKJZALCMWOVXSW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₄₆O₄₀
• Molecular Weight: 1419.00 g/mol
• Exact Mass: 1418.1565362 g/mol
• Topological Polar Surface Area (TPSA): 677.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.79
• H-Bond Acceptor: 40
• H-Bond Donor: 23
• Rotatable Bonds: 8

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	-	0.8576	85.76%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5773	57.73%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.7293	72.93%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8639	86.39%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	-	0.5381	53.81%
CYP3A4 substrate	+	0.6614	66.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8488	84.88%
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	+	0.7389	73.89%
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	-	0.8960	89.60%
Skin irritation	-	0.8202	82.02%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7450	74.50%
Micronuclear	+	0.7533	75.33%
Hepatotoxicity	-	0.7125	71.25%
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	-	0.7447	74.47%
Acute Oral Toxicity (c)	III	0.4728	47.28%
Estrogen receptor binding	+	0.7067	70.67%
Androgen receptor binding	+	0.7223	72.23%
Thyroid receptor binding	+	0.5823	58.23%
Glucocorticoid receptor binding	+	0.5915	59.15%
Aromatase binding	+	0.6094	60.94%
PPAR gamma	+	0.7400	74.00%
Honey bee toxicity	-	0.7365	73.65%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5549	55.49%
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	98.76%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.49%	91.49%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.67%	83.57%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.78%	95.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.37%	83.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.53%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.88%	89.00%
CHEMBL3194	P02766	Transthyretin	90.35%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.24%	95.56%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.98%	94.42%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.62%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.14%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.12%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.22%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.12%	99.17%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.51%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.37%	95.89%
CHEMBL4208	P20618	Proteasome component C5	85.38%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.75%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.25%	95.50%
CHEMBL2535	P11166	Glucose transporter	83.99%	98.75%
CHEMBL4530	P00488	Coagulation factor XIII	83.00%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.97%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.46%	100.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.16%	95.78%
CHEMBL2581	P07339	Cathepsin D	81.68%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	80.53%	91.19%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.36%	95.64%

Plants that contains it

• Cornus officinalis

Cross-Links

• PubChem: 16170043
• LOTUS: LTS0030151
• wikiData: Q105114701