(5aS,10aR)-2-[(1R,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8-trihydroxy-5a-(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one

Details

• Internal ID: 8b251c22-a771-487d-8574-1444e287c30f
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: (5aS,10aR)-2-[(1R,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8-trihydroxy-5a-(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one
• SMILES (Canonical): CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C5=C(C=C4O)OC6(C(C5=O)OC7=C6C=CC(=C7)O)CC=C(C)C)O
• SMILES (Isomeric): CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C5=C(C=C4O)O[C@@]6([C@H](C5=O)OC7=C6C=CC(=C7)O)CC=C(C)C)O
• InChI: InChI=1S/C45H44O11/c1-21(2)6-9-27-32(48)13-11-28(40(27)51)41(52)37-29(26-10-7-24(46)18-33(26)49)16-23(5)17-30(37)38-34(50)20-36-39(42(38)53)43(54)44-45(56-36,15-14-22(3)4)31-12-8-25(47)19-35(31)55-44/h6-8,10-14,17-20,29-30,37,44,46-51,53H,9,15-16H2,1-5H3/t29-,30-,37-,44+,45+/m1/s1
• InChI Key: GCSSGYKMPPFQLH-KDJZGPCZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₄₄O₁₁
• Molecular Weight: 760.80 g/mol
• Exact Mass: 760.28836222 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 9.00

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	99.62%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.36%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.98%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.70%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.55%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.22%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.95%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.62%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.44%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.03%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.90%	99.15%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.85%	95.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.62%	99.23%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.50%	85.00%
CHEMBL217	P14416	Dopamine D2 receptor	86.83%	95.62%
CHEMBL4208	P20618	Proteasome component C5	86.26%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.46%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	85.38%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.89%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.62%	100.00%
CHEMBL2535	P11166	Glucose transporter	83.04%	98.75%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.83%	96.12%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.74%	96.95%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.63%	91.38%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.09%	90.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.71%	93.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.29%	94.80%

Plants that contains it

• Morus nigra

Cross-Links

• PubChem: 90681447
• LOTUS: LTS0257645
• wikiData: Q105006450