CID 74820046

Details

• Internal ID: 78984ca2-b558-480d-b41b-acb4c1383274
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)OC5C6C(C(C(O5)CO)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)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(=C3)OC4=C(C(=C(C=C4C(=O)OC5C6C(C(C(O5)CO)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)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/C68H50O44/c69-12-33-47(88)55-57(110-65(100)20-10-30(78)45(86)51(92)38(20)37-19(64(99)107-55)9-29(77)44(85)50(37)91)67(104-33)112-66(101)21-11-31(79)46(87)52(93)53(21)103-32-6-16(5-26(74)41(32)82)61(96)111-68-58(109-60(95)15-3-24(72)40(81)25(73)4-15)56(108-59(94)14-1-22(70)39(80)23(71)2-14)54-34(105-68)13-102-62(97)17-7-27(75)42(83)48(89)35(17)36-18(63(98)106-54)8-28(76)43(84)49(36)90/h1-11,33-34,47,54-58,67-93H,12-13H2
• InChI Key: BBVSUTXRTIIZIX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₅₀O₄₄
• Molecular Weight: 1571.10 g/mol
• Exact Mass: 1570.1674948 g/mol
• Topological Polar Surface Area (TPSA): 744.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 44
• H-Bond Donor: 25
• Rotatable Bonds: 11

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	-	0.8564	85.64%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4835	48.35%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	-	0.3214	32.14%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8812	88.12%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.5460	54.60%
CYP3A4 substrate	+	0.6732	67.32%
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	+	0.7605	76.05%
CYP inhibitory promiscuity	-	0.9123	91.23%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7049	70.49%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.8414	84.14%
Skin corrosion	-	0.9642	96.42%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7458	74.58%
Micronuclear	+	0.6233	62.33%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8622	86.22%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8259	82.59%
Acute Oral Toxicity (c)	IV	0.4182	41.82%
Estrogen receptor binding	+	0.6895	68.95%
Androgen receptor binding	+	0.7172	71.72%
Thyroid receptor binding	+	0.5935	59.35%
Glucocorticoid receptor binding	+	0.6134	61.34%
Aromatase binding	+	0.6282	62.82%
PPAR gamma	+	0.7451	74.51%
Honey bee toxicity	-	0.7551	75.51%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
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	99.31%	91.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.58%	96.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.45%	95.17%
CHEMBL1951	P21397	Monoamine oxidase A	92.95%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.34%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.60%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.36%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.26%	83.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.58%	97.21%
CHEMBL2581	P07339	Cathepsin D	89.36%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.58%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.02%	86.92%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.67%	83.57%
CHEMBL3194	P02766	Transthyretin	87.67%	90.71%
CHEMBL220	P22303	Acetylcholinesterase	86.77%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.73%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.66%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.19%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.42%	92.62%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.23%	89.34%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.70%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.20%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	84.11%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	84.05%	93.18%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.69%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.46%	96.95%
CHEMBL4208	P20618	Proteasome component C5	82.25%	90.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.29%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.09%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.71%	99.23%
CHEMBL2535	P11166	Glucose transporter	80.55%	98.75%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.22%	94.42%
CHEMBL4530	P00488	Coagulation factor XIII	80.03%	96.00%

Plants that contains it

• Oenothera tetraptera

Cross-Links

• PubChem: 74820046
• LOTUS: LTS0217032
• wikiData: Q104923100