2-[[(11R,12R)-12-[(15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid

Details

• Internal ID: 1eddd4f3-8785-4602-ab19-ee0fa1fa8b0d
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-[[(11R,12R)-12-[(15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid
• SMILES (Canonical): C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O)O)O)O)C5C6C(C7=C(C(=C(C(=C7C(=O)O6)C8=C(C(=C(C=C8C(=O)O5)O)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O
• SMILES (Isomeric): C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O)O)O)O)C5[C@@H]6[C@H](C7=C(C(=C(C(=C7C(=O)O6)C8=C(C(=C(C=C8C(=O)O5)O)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O
• InChI: InChI=1S/C48H32O31/c49-13-1-8(2-14(50)26(13)54)44(69)76-19-7-74-45(70)11-6-18(75-39-12(43(67)68)5-17(53)29(57)38(39)66)30(58)33(61)21(11)20-9(3-15(51)27(55)31(20)59)46(71)77-40(19)42-41-36(64)25-24(48(73)78-41)23(34(62)37(65)35(25)63)22-10(47(72)79-42)4-16(52)28(56)32(22)60/h1-6,19,36,40-42,49-66H,7H2,(H,67,68)/t19-,36+,40-,41+,42?/m1/s1
• InChI Key: ICGSOLGBHDVXJA-SQQOADMPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₂O₃₁
• Molecular Weight: 1104.70 g/mol
• Exact Mass: 1104.09275422 g/mol
• Topological Polar Surface Area (TPSA): 542.00 Ų
• XlogP: 1.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.33%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.27%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.78%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.60%	95.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	94.58%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.84%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.81%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.75%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.57%	99.23%
CHEMBL3194	P02766	Transthyretin	93.07%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.60%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.41%	86.33%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	90.16%	96.00%
CHEMBL2535	P11166	Glucose transporter	89.33%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.17%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.53%	98.95%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.85%	95.78%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	84.33%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.42%	95.50%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.26%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.18%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.98%	96.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.49%	93.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.01%	95.56%

Plants that contains it

• Elaeagnus umbellata
• Hippophae rhamnoides

Cross-Links

• PubChem: 101601938
• LOTUS: LTS0220707
• wikiData: Q105110971