malibatol A

Details

• Internal ID: 81fb18ad-d414-4e23-a549-fcd0c498e65d
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (8S,9R)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10(17),11,13-heptaene-4,6,9,12-tetrol
• SMILES (Canonical): C1=CC(=CC=C1C2C(C3=C4C(=CC(=C3)O)OC(=C4C5=C2C(=CC(=C5)O)O)C6=CC=C(C=C6)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@@H]2[C@H](C3=C4C(=CC(=C3)O)OC(=C4C5=C2C(=CC(=C5)O)O)C6=CC=C(C=C6)O)O)O
• InChI: InChI=1S/C28H20O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,27,29-34H/t23-,27-/m0/s1
• InChI Key: GCOPXRXOORFRHV-HOFKKMOUSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₀O₇
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.12090297 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 4.50

Synonyms

• CHEMBL476084
• BDBM50362655

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	97.84%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	97.34%	98.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.26%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.67%	98.95%
CHEMBL3194	P02766	Transthyretin	94.21%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.87%	99.15%
CHEMBL3038469	P24941	CDK2/Cyclin A	93.24%	91.38%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	92.06%	95.78%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.62%	95.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.88%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.80%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.43%	94.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.87%	96.12%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.80%	96.09%
CHEMBL3438	Q05513	Protein kinase C zeta	82.77%	88.48%
CHEMBL4530	P00488	Coagulation factor XIII	81.97%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.87%	91.49%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.70%	85.11%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.37%	97.28%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.88%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.67%	99.17%

Plants that contains it

• Hopea malibato
• Hopea utilis
• Vitis vinifera

Cross-Links

• PubChem: 44575508
• LOTUS: LTS0159360
• wikiData: Q105006373