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(1R,3S,4R,5R,9S)-9-[(1S)-1-hydroxyethyl]-3-[(2R,5R)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-13-ene-7,11-dione

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 15111f96-5a6f-44f5-a9a6-c76394e03d1c
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,3S,4R,5R,9S)-9-[(1S)-1-hydroxyethyl]-3-[(2R,5R)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-13-ene-7,11-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46O9/c1-18(11-12-24(37-7)22-9-8-10-23(34)13-22)30-20(3)27-17-32(41-30)31(5,6)16-19(2)25(40-32)14-28(35)38-26(21(4)33)15-29(36)39-27/h8-10,13,18,20-21,24,26-27,30,33-34H,11-12,14-17H2,1-7H3/t18-,20-,21+,24-,26+,27-,30+,32+/m1/s1
InChI Key HCEQACRMJXGKHI-YXONEYMPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O9
Molecular Weight 574.70 g/mol
Exact Mass 574.31418304 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 4.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3S,4R,5R,9S)-9-[(1S)-1-hydroxyethyl]-3-[(2R,5R)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-13-ene-7,11-dione

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
CHEMBL240 Q12809 HERG 99.48% 89.76%
CHEMBL2581 P07339 Cathepsin D 98.95% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.31% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.69% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.20% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.64% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.25% 95.56%
CHEMBL236 P41143 Delta opioid receptor 95.85% 99.35%
CHEMBL2996 Q05655 Protein kinase C delta 94.67% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.29% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.76% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.15% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.57% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.17% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.99% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 86.75% 94.73%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.70% 93.40%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.52% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.37% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.61% 99.15%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.01% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.77% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.22% 96.95%
CHEMBL233 P35372 Mu opioid receptor 81.90% 97.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.87% 97.14%
CHEMBL1907 P15144 Aminopeptidase N 80.94% 93.31%

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.
There are no matching plants.

Cross-Links

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PubChem 162911942
LOTUS LTS0231012
wikiData Q105025644