CID 6712231

Details

• Internal ID: 86bef23b-bdd4-4d52-8579-bfa6dc4dc019
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (8S,9R,16S)-8,16-bis(4-hydroxyphenyl)-9-[(8S,9R,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-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)C7C(C8=C(C=C(C=C8O)O)C9C(OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@@H]2[C@H](C3=C4C([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)[C@@H]7[C@H](C8=C(C=C(C=C8O)O)C9[C@H](OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
• InChI: InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51-,52-,53?,54?,55+,56+/m0/s1
• InChI Key: YQQUILZPDYJDQJ-BQKWOQCQSA-N
• Popularity: 20 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: 9.10

Synonyms

• NSC661748
• NSC-661748
• CHEMBL1981938
• NCI60_021435
• [6,7]cyclohepta[1,2,3-cd]benzofuran]-4,4',8,8', 10,10'-hexol, 1,1',6,6',7,7',11b,11'b-octahydro-1,1',7,7'- tetrakis(4-hydroxyphenyl)-, [1.alpha.,6.beta.(1'R*,6'S*,7'R*),7.alpha]-

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	98.57%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.95%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.12%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.01%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.78%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.79%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.78%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.66%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.87%	94.73%

Plants that contains it

• Vitis amurensis
• Vitis vinifera

Cross-Links

• PubChem: 6712231
• LOTUS: LTS0159069
• wikiData: Q105352509