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Manassantin B1

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 2f9c06d7-694f-435f-aeac-0932664a76ce
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
IUPAC Name 2-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-5-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]phenol
SMILES (Canonical) CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC(=C(C=C3)OC)OC)O)O)C4=CC(=C(C=C4)OC(C)C(C5=CC(=C(C=C5)OC)OC)O)OC)C
SMILES (Isomeric) C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC(=C(C=C3)OC)OC)O)O)C4=CC(=C(C=C4)O[C@H](C)[C@@H](C5=CC(=C(C=C5)OC)OC)O)OC)C
InChI InChI=1S/C41H50O11/c1-22-23(2)41(29-13-17-34(37(21-29)49-9)51-25(4)39(44)27-11-16-33(46-6)36(20-27)48-8)52-40(22)28-12-14-31(30(42)18-28)50-24(3)38(43)26-10-15-32(45-5)35(19-26)47-7/h10-25,38-44H,1-9H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1
InChI Key BHSIFEWQADUTCG-FZBBBUCASA-N
Popularity 20 references in papers

Physical and Chemical Properties

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Molecular Formula C41H50O11
Molecular Weight 718.80 g/mol
Exact Mass 718.33531241 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 6.50

Synonyms

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CHEMBL2021442
BDBM50498799

2D Structure

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2D Structure of Manassantin B1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.71% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.45% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.52% 98.95%
CHEMBL4208 P20618 Proteasome component C5 89.68% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.52% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.89% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.63% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.99% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.43% 99.15%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.30% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.22% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 84.77% 94.73%
CHEMBL2535 P11166 Glucose transporter 84.27% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.02% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.54% 99.17%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 81.96% 96.86%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.86% 93.99%
CHEMBL1255126 O15151 Protein Mdm4 81.00% 90.20%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.84% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.34% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Saururus chinensis

Cross-Links

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PubChem 70685494
NPASS NPC470372
ChEMBL CHEMBL2021442
LOTUS LTS0033628
wikiData Q104936199