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Multicaulisin

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 725db5dc-d68d-45f6-9137-803c496f64fe
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > 6-prenylated flavones
IUPAC Name 6-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILES (Canonical) CC(=CCCC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=C(C=C(C=C6)O)O)O)C
SMILES (Isomeric) CC(=CCCC1=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)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=C(C=C(C=C6)O)O)O)C
InChI InChI=1S/C40H36O11/c1-19(2)4-3-5-20-12-27(24-9-6-21(41)14-29(24)44)36(39(49)26-11-8-23(43)16-31(26)46)28(13-20)37-32(47)18-35-38(40(37)50)33(48)17-34(51-35)25-10-7-22(42)15-30(25)45/h4,6-11,13-18,27-28,36,41-47,50H,3,5,12H2,1-2H3/t27-,28-,36-/m1/s1
InChI Key IRBDNXPVYAEOSW-IKXMMLORSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H36O11
Molecular Weight 692.70 g/mol
Exact Mass 692.22576196 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 7.20

Synonyms

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286461-76-5
6-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
HY-N3515
AKOS040760577
FS-7177
CS-0023689

2D Structure

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2D Structure of Multicaulisin

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.75% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.57% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.20% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.00% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.68% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.21% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.60% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.84% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.06% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.30% 95.58%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.25% 91.24%
CHEMBL3401 O75469 Pregnane X receptor 84.14% 94.73%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.08% 85.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.67% 83.57%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.26% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 82.64% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.32% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.83% 99.23%
CHEMBL3194 P02766 Transthyretin 81.82% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.75% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.31% 93.56%
CHEMBL217 P14416 Dopamine D2 receptor 80.63% 95.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.39% 97.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.26% 94.42%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.25% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 80.11% 91.19%

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.
Morus alba

Cross-Links

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PubChem 102075690
LOTUS LTS0097092
wikiData Q105118745