Grandinin

Details

• Internal ID: c73ed702-172e-4dd6-9d19-b3c5f2fc8d67
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(3R,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
• SMILES (Canonical): C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C8(C(C(C(O8)CO)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C(C3C4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C8([C@@H]([C@@H](C(O8)CO)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C46H34O30/c47-4-12-27(54)40(64)46(70,76-12)23-22-21-19(33(60)36(63)34(22)61)18-20-17(31(58)35(62)32(18)59)16-8(3-11(50)26(53)30(16)57)42(66)72-13-5-71-41(65)6-1-9(48)24(51)28(55)14(6)15-7(2-10(49)25(52)29(15)56)43(67)73-37(13)39(75-44(20)68)38(23)74-45(21)69/h1-3,12-13,23,27,37-40,47-64,70H,4-5H2/t12?,13?,23-,27-,37?,38?,39?,40-,46?/m1/s1
• InChI Key: GCEXRPOQEVIITL-XJDSPLDHSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₃₄O₃₀
• Molecular Weight: 1066.70 g/mol
• Exact Mass: 1066.11348966 g/mol
• Topological Polar Surface Area (TPSA): 525.00 Ų
• XlogP: -0.50

Synonyms

• 115166-32-0
• (46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-Pentadecahydroxy-46-[(3R,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
• GTPL12436
• DTXSID101029292
• Q5595443
• pentadecahydroxy-[(3R,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl][?]pentone

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.70%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.91%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.86%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.08%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.38%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.42%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	87.18%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.90%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.40%	96.61%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.35%	96.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.19%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.72%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.44%	91.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.93%	99.15%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.18%	93.03%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.18%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.40%	86.33%
CHEMBL4530	P00488	Coagulation factor XIII	82.07%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.72%	92.62%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.52%	96.00%

Plants that contains it

• Castanea mollissima
• Melaleuca leucadendra
• Melaleuca quinquenervia
• Psidium guajava
• Quercus petraea
• Quercus robur
• Quercus suber
• Syzygium aqueum
• Syzygium grande

Cross-Links

• PubChem: 492392
• LOTUS: LTS0028952
• wikiData: Q5595443