(3R,4R,5S)-3-[[4-hydroxy-3-[2-hydroxy-5-[[(3R,4R,5S)-3-hydroxy-5-[4-hydroxy-3-[2-hydroxy-5-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol

Details

• Internal ID: b18d9b90-d5e6-4b81-b132-0bbf428cd89d
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans
• IUPAC Name: (3R,4R,5S)-3-[[4-hydroxy-3-[2-hydroxy-5-[[(3R,4R,5S)-3-hydroxy-5-[4-hydroxy-3-[2-hydroxy-5-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol
• InChI: InChI=1S/C60H68O21/c1-73-45-18-33(7-9-43(45)64)55-40(24-61)58(70,27-79-55)21-30-11-36(51(66)47(14-30)75-3)37-12-31(15-48(76-4)52(37)67)23-60(72)29-81-57(42(60)26-63)35-17-39(54(69)50(20-35)78-6)38-13-32(16-49(77-5)53(38)68)22-59(71)28-80-56(41(59)25-62)34-8-10-44(65)46(19-34)74-2/h7-20,40-42,55-57,61-72H,21-29H2,1-6H3/t40-,41-,42-,55-,56-,57-,58+,59+,60+/m1/s1
• InChI Key: FGCINJBXFNUPDK-SDJHLUQKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₆₈O₂₁
• Molecular Weight: 1125.20 g/mol
• Exact Mass: 1124.42530917 g/mol
• Topological Polar Surface Area (TPSA): 326.00 Ų
• XlogP: 5.10

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	99.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.27%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.73%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.06%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.99%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.36%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.15%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.67%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.68%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.13%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.05%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.21%	89.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.95%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.63%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.19%	89.00%
CHEMBL2535	P11166	Glucose transporter	80.86%	98.75%
CHEMBL4208	P20618	Proteasome component C5	80.43%	90.00%

Plants that contains it

• Cerbera manghas

Cross-Links

• PubChem: 162890506
• LOTUS: LTS0104009
• wikiData: Q104994809