(2E)-1-[3-[(1S,5S,6R)-6-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one

Details

• Internal ID: 8a0b48cd-9757-4b23-9441-1d3abfc26bad
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: (E)-1-[3-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-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(C=CC(=C4O)C(=O)C=CC5=C(C=C(C=C5)O)O)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(C=CC(=C4O)C(=O)/C=C/C5=C(C=C(C=C5)O)O)O
• InChI: InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-8,10-15,17-19,29-30,36,41-42,44-49H,9,16H2,1-3H3/b13-6+/t29-,30+,36-/m1/s1
• InChI Key: KBAPHKOHTBBCTO-JZHBEADGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₃₈O₁₀
• Molecular Weight: 678.70 g/mol
• Exact Mass: 678.24649740 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 7.80

Synonyms

• DTXSID301098704
• (2E)-1-[3-[(1S,5S,6R)-6-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one
• 83709-26-6

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	99.45%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.61%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.52%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.18%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.44%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.14%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.76%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.11%	95.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.74%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	88.03%	94.73%
CHEMBL4208	P20618	Proteasome component C5	87.07%	90.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	86.68%	85.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.92%	91.71%
CHEMBL3194	P02766	Transthyretin	84.02%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.10%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.03%	89.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.39%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.00%	99.15%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.02%	93.56%
CHEMBL2535	P11166	Glucose transporter	80.96%	98.75%

Plants that contains it

• Morus alba
• Morus macroura
• Morus notabilis
• Sorocea bonplandii
• Sorocea guilleminiana

Cross-Links

• PubChem: 13194890
• LOTUS: LTS0202455
• wikiData: Q105138072