Euphorbin B (a form)

Details

• Internal ID: 3c0d1401-27da-49e7-9e6d-b66eadcc3c02
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate;[2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1R,39R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O.C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)C([C@@]7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O.C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/2C82H58O53/c83-28-1-18(2-29(84)49(28)97)69(109)122-16-42-62(127-70(110)19-3-30(85)50(98)31(86)4-19)65(129-71(111)20-5-32(87)51(99)33(88)6-20)67(79(125-42)133-72(112)21-7-34(89)52(100)35(90)8-21)132-78(118)27-13-39(94)55(103)60(108)61(27)124-41-14-25-46(59(107)57(41)105)45-23(11-38(93)54(102)58(45)106)75(115)130-66-63-43(17-123-74(25)114)126-80(134-73(113)22-9-36(91)53(101)37(92)10-22)68(66)131-76(116)24-12-40(95)56(104)64-47(24)48-26(77(117)128-63)15-44(96)82(121,135-64)81(48,119)120;83-28-1-18(2-29(84)49(28)97)69(109)122-16-42-62(127-70(110)19-3-30(85)50(98)31(86)4-19)65(129-71(111)20-5-32(87)51(99)33(88)6-20)67(79(125-42)133-72(112)21-7-34(89)52(100)35(90)8-21)132-78(118)27-13-39(94)55(103)60(108)61(27)124-41-14-25-46(59(107)57(41)105)45-23(11-38(93)54(102)58(45)106)75(115)130-66-63-43(17-123-74(25)114)126-80(134-73(113)22-9-36(91)53(101)37(92)10-22)68(66)131-76(116)24-12-40(95)56(104)64-47(24)48-26(77(117)128-63)15-44(96)81(119,120)82(48,121)135-64/h2*1-15,42-43,48,62-63,65-68,79-80,83-95,97-108,119-121H,16-17H2/t42?,43?,48-,62?,63?,65?,66?,67?,68?,79?,80?,82-;42?,43?,48-,62?,63?,65?,66?,67?,68?,79?,80?,82+/m00/s1
• InChI Key: PXEQCIIWXBKHBL-JQGNCYFPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆₄H₁₁₆O₁₀₆
• Molecular Weight: 3782.60 g/mol
• Exact Mass: 3781.3720082 g/mol
• Topological Polar Surface Area (TPSA): 1770.00 Ų
• XlogP: 0.00

Synonyms

• 118102-87-7

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.67%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.48%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	98.55%	83.00%
CHEMBL220	P22303	Acetylcholinesterase	93.86%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.78%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.58%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.99%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.03%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.55%	97.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.93%	99.15%
CHEMBL5255	O00206	Toll-like receptor 4	88.21%	92.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.31%	96.38%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.64%	94.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.58%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.50%	96.90%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.46%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.13%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.63%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	84.59%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.80%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.50%	99.17%
CHEMBL1781	P11387	DNA topoisomerase I	83.20%	97.00%
CHEMBL3401	O75469	Pregnane X receptor	82.28%	94.73%
CHEMBL4208	P20618	Proteasome component C5	81.94%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.82%	95.50%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.50%	96.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.47%	80.78%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.77%	91.07%
CHEMBL2535	P11166	Glucose transporter	80.74%	98.75%
CHEMBL3194	P02766	Transthyretin	80.17%	90.71%

Plants that contains it

• Acalypha hispida
• Euphorbia hirta
• Euphorbia humifusa
• Euphorbia nutans
• Euphorbia tirucalli
• Euphorbia watanabei

Cross-Links

• PubChem: 16133907
• LOTUS: LTS0164970
• wikiData: Q105216140