CID 16174391

Details

• Internal ID: 6576df43-d28a-4339-91b3-41ae0388335e
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1O)CO)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1O)CO)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O
• InChI: InChI=1S/C75H52O48/c76-13-36-51(96)61(119-65(101)15-1-24(77)42(87)25(78)2-15)63(74(110)114-36)121-72(108)22-9-31(84)46(91)54(99)56(22)112-34-11-20-39(53(98)49(34)94)38-18(7-30(83)45(90)52(38)97)68(104)111-14-37-58(116-70(20)106)62(120-66(102)16-3-26(79)43(88)27(80)4-16)64(122-67(103)17-5-28(81)44(89)29(82)6-17)75(115-37)123-73(109)23-10-32(85)47(92)55(100)57(23)113-35-12-21-41-40-19(69(105)118-60(41)50(35)95)8-33(86)48(93)59(40)117-71(21)107/h1-12,36-37,51,58,61-64,74-100,110H,13-14H2
• InChI Key: LXKZUQQISLKHCO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₅₂O₄₈
• Molecular Weight: 1721.20 g/mol
• Exact Mass: 1720.1628034 g/mol
• Topological Polar Surface Area (TPSA): 800.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 48
• H-Bond Donor: 26
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7525	75.25%
Caco-2	-	0.8556	85.56%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4625	46.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7420	74.20%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8861	88.61%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.7180	71.80%
CYP3A4 substrate	+	0.7146	71.46%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	-	0.9362	93.62%
CYP2C9 inhibition	-	0.9277	92.77%
CYP2C19 inhibition	-	0.8827	88.27%
CYP2D6 inhibition	-	0.9501	95.01%
CYP1A2 inhibition	-	0.9312	93.12%
CYP2C8 inhibition	+	0.8357	83.57%
CYP inhibitory promiscuity	-	0.9071	90.71%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6892	68.92%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.8959	89.59%
Skin irritation	-	0.8481	84.81%
Skin corrosion	-	0.9658	96.58%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7407	74.07%
Micronuclear	+	0.5933	59.33%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8938	89.38%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.9557	95.57%
Acute Oral Toxicity (c)	IV	0.4657	46.57%
Estrogen receptor binding	+	0.6629	66.29%
Androgen receptor binding	+	0.7417	74.17%
Thyroid receptor binding	+	0.6598	65.98%
Glucocorticoid receptor binding	+	0.6950	69.50%
Aromatase binding	+	0.6891	68.91%
PPAR gamma	+	0.7563	75.63%
Honey bee toxicity	-	0.6881	68.81%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8134	81.34%

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	99.78%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.25%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.91%	95.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.27%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.85%	94.00%
CHEMBL220	P22303	Acetylcholinesterase	96.52%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.89%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.85%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.76%	83.00%
CHEMBL2581	P07339	Cathepsin D	91.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.54%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.43%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.00%	97.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.93%	94.42%
CHEMBL4581	P52732	Kinesin-like protein 1	88.47%	93.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.24%	95.89%
CHEMBL3194	P02766	Transthyretin	88.13%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.84%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.73%	99.23%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.86%	83.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.72%	99.15%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.49%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.28%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.87%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.82%	100.00%
CHEMBL2535	P11166	Glucose transporter	82.26%	98.75%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.11%	96.00%
CHEMBL4530	P00488	Coagulation factor XIII	81.22%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.02%	96.95%

Plants that contains it

• Camellia oleifera
• Schima wallichii

Cross-Links

• PubChem: 16174391
• LOTUS: LTS0157447
• wikiData: Q105158911