CID 16169192

Details

• Internal ID: 5bc7461a-eb90-45be-a968-98fefbb187e0
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• SMILES (Canonical): C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)OC6C7C(C(C(O6)CO)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)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(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)OC6C7C(C(C(O6)CO)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)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/C68H48O44/c69-10-29-45(86)55-57(109-64(99)17-7-25(75)42(83)50(91)35(17)33-15(62(97)107-55)5-23(73)40(81)48(33)89)67(104-29)111-59(94)12-1-20(70)37(78)28(2-12)103-53-19(9-27(77)44(85)52(53)93)66(101)112-68-58-56(108-63(98)16-6-24(74)41(82)49(90)34(16)36-18(65(100)110-58)8-26(76)43(84)51(36)92)54-30(105-68)11-102-60(95)13-3-21(71)38(79)46(87)31(13)32-14(61(96)106-54)4-22(72)39(80)47(32)88/h1-9,29-30,45,54-58,67-93H,10-11H2
• InChI Key: YMQLMYQPBBNDGR-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	-	0.8564	85.64%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4835	48.35%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.6985	69.85%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8698	86.98%
P-glycoprotein inhibitior	+	0.7430	74.30%
P-glycoprotein substrate	-	0.5158	51.58%
CYP3A4 substrate	+	0.6607	66.07%
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	+	0.7296	72.96%
CYP inhibitory promiscuity	-	0.9123	91.23%
UGT catelyzed	+	0.6000	60.00%
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	-	0.5900	59.00%
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	+	0.6333	63.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7442	74.42%
Acute Oral Toxicity (c)	IV	0.4182	41.82%
Estrogen receptor binding	+	0.6934	69.34%
Androgen receptor binding	+	0.7147	71.47%
Thyroid receptor binding	+	0.5904	59.04%
Glucocorticoid receptor binding	+	0.6084	60.84%
Aromatase binding	+	0.6275	62.75%
PPAR gamma	+	0.7431	74.31%
Honey bee toxicity	-	0.7551	75.51%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6149	61.49%
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	99.10%	91.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.43%	96.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.78%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.39%	94.00%
CHEMBL220	P22303	Acetylcholinesterase	92.13%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.79%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.56%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.21%	89.00%
CHEMBL3194	P02766	Transthyretin	88.88%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.93%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.48%	86.92%
CHEMBL2581	P07339	Cathepsin D	86.14%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.04%	96.95%
CHEMBL1951	P21397	Monoamine oxidase A	85.17%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.94%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	84.21%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.82%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.68%	95.50%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.42%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.19%	96.09%
CHEMBL2535	P11166	Glucose transporter	82.98%	98.75%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.86%	83.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.76%	95.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.94%	99.15%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.22%	89.34%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.13%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.84%	99.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.07%	91.71%

Plants that contains it

• Rosa laevigata

Cross-Links

• PubChem: 16169192
• LOTUS: LTS0180266
• wikiData: Q105350692