(1S,9S)-9-[2-[(E)-2-[(2S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-5-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

Details

• Internal ID: 76ee0c25-fea6-42b8-8729-b684e44251db
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (1S,9S)-9-[2-[(E)-2-[(2S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-5-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
• SMILES (Canonical): C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)O)C=CC8=C9C(C(OC9=CC(=C8)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@@H]2C(C3=C(C=C(C=C3O2)O)/C=C/C4=C(C=C(C=C4)O)[C@@H]5C(C6=C(C=C(C=C6O)O)[C@@H]7C(OC8=CC(=CC5=C78)O)C9=CC=C(C=C9)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
• InChI: InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(43-23-41(65)26-47-53(43)54(44-22-40(64)24-45(66)52(44)49)56(68-47)30-8-14-35(59)15-9-30)42-21-36(60)16-3-27(42)1-2-31-17-39(63)25-46-48(31)50(32-18-37(61)20-38(62)19-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H/b2-1+/t49?,50?,51-,54-,55+,56?/m0/s1
• InChI Key: ZPWLPRIDCQRENH-WMFIYKLJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₄₂O₁₂
• Molecular Weight: 906.90 g/mol
• Exact Mass: 906.26762677 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: 9.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.23%	91.11%
CHEMBL3194	P02766	Transthyretin	92.75%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.10%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.68%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	88.26%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.54%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.06%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	86.64%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.16%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.05%	93.99%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.29%	97.33%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.43%	89.44%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	84.25%	96.42%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.23%	96.09%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.54%	89.67%
CHEMBL4530	P00488	Coagulation factor XIII	80.34%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.33%	99.17%
CHEMBL242	Q92731	Estrogen receptor beta	80.09%	98.35%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.03%	97.36%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 16133853
• LOTUS: LTS0103114
• wikiData: Q105381278