(1S,8S,9R,16S)-8,16-bis(4-hydroxyphenyl)-9-[2-hydroxy-5-[(1S,8S,16S)-4,6,12-trihydroxy-16-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-8-yl]phenyl]-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: 64d725a6-64d7-4152-83fa-a5a40e94a6e8
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (1S,8S,9R,16S)-8,16-bis(4-hydroxyphenyl)-9-[2-hydroxy-5-[(1S,8S,16S)-4,6,12-trihydroxy-16-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-8-yl]phenyl]-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): C1C(C2=C(C=C(C=C2O)O)C3C(OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)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
• SMILES (Isomeric): C1[C@H](C2=C(C=C(C=C2O)O)[C@@H]3[C@H](OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)[C@@H]7[C@H](C8=C(C=C(C=C8O)O)[C@@H]9[C@H](OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O
• InChI: InChI=1S/C56H42O12/c57-30-8-1-25(2-9-30)48-50(40-20-36(63)24-46-52(40)54(41-19-35(62)22-44(66)51(41)48)56(68-46)27-5-12-32(59)13-6-27)38-16-28(7-14-42(38)64)37-17-29-15-33(60)23-45-47(29)53(39-18-34(61)21-43(65)49(37)39)55(67-45)26-3-10-31(58)11-4-26/h1-16,18-24,37,48,50,53-66H,17H2/t37-,48+,50-,53-,54-,55+,56+/m0/s1
• InChI Key: ZQBVBHZZCBMXJF-ZZDBXXJHSA-N
• Popularity: 1 reference 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: 9.30

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	99.11%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.48%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.69%	96.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.54%	97.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.44%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.25%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	88.92%	95.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.16%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.91%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.20%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	86.85%	85.00%
CHEMBL4040	P28482	MAP kinase ERK2	86.23%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.49%	99.17%
CHEMBL242	Q92731	Estrogen receptor beta	84.36%	98.35%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	84.30%	83.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.27%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.87%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.65%	100.00%
CHEMBL4208	P20618	Proteasome component C5	83.30%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	82.78%	94.73%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.57%	91.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.15%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.82%	85.14%
CHEMBL238	Q01959	Dopamine transporter	80.93%	95.88%

Plants that contains it

• Vitis coignetiae

Cross-Links

• PubChem: 102120914
• LOTUS: LTS0123545
• wikiData: Q105381379