Guavin A

Details

• Internal ID: 6260924c-65ef-489a-88e5-7622b911fc2b
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: [10-[19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C56H40O32/c57-18-2-1-12(3-20(18)59)43-27(66)6-14-19(58)10-21(60)32(44(14)84-43)33-34-35-36-31-17(9-26(65)40(70)46(31)88-56(36,81)55(79,80)49(34)73)53(77)87-48(47(33)86-54(35)78)45-28(83-50(74)13-4-22(61)37(67)23(62)5-13)11-82-51(75)15-7-24(63)38(68)41(71)29(15)30-16(52(76)85-45)8-25(64)39(69)42(30)72/h1-5,7-10,27-28,33,36,43,45,47-48,57-72,79-81H,6,11H2
• InChI Key: DOMGXWDOTMOBEH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₄₀O₃₂
• Molecular Weight: 1224.90 g/mol
• Exact Mass: 1224.1502691 g/mol
• Topological Polar Surface Area (TPSA): 551.00 Ų
• XlogP: 0.60

Synonyms

• 105581-34-8
• RefChem:144714
• SCHEMBL30515229
• DTXSID701319134
• 7-{14-[2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,3a,5,6-pentahydroxy-2,8,13-trioxo-2,3,3a,8,10,11,13,13b-octahydro-1,11-methano[1]benzofuro[4,3,2-ghi][2,5]benzodioxecin-10-yl}-1,2,3,13,14,15-hexahydroxy-5,11-dioxo-5,8,9,11-tetrahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-8-yl 3,4,5-trihydroxybenzoate

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	99.77%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.12%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.31%	97.09%
CHEMBL2581	P07339	Cathepsin D	94.36%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.72%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	92.60%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.62%	83.00%
CHEMBL2535	P11166	Glucose transporter	91.61%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.02%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.56%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.41%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.63%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.59%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.47%	95.89%
CHEMBL3194	P02766	Transthyretin	87.17%	90.71%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.88%	96.37%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.94%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.36%	96.09%
CHEMBL4208	P20618	Proteasome component C5	83.27%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.00%	86.33%
CHEMBL3572	P11597	Cholesteryl ester transfer protein	82.44%	92.67%
CHEMBL236	P41143	Delta opioid receptor	81.98%	99.35%
CHEMBL3401	O75469	Pregnane X receptor	81.14%	94.73%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.04%	92.67%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.73%	94.42%
CHEMBL4040	P28482	MAP kinase ERK2	80.29%	83.82%

Plants that contains it

• Psidium guajava

Cross-Links

• PubChem: 73814546
• LOTUS: LTS0075911
• wikiData: Q104986057