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16-[4-(2,4-Dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

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 c0d6541f-7d9f-44d2-999d-ed5c3ccacca5
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3
InChI Key XDHNQDDQEHDUTM-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O9
Molecular Weight 622.80 g/mol
Exact Mass 622.40808342 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 6.00

Synonyms

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88899-55-2
MFCD06795130
16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
NCI60_003625
SY078075
FT-0699152

2D Structure

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2D Structure of 16-[4-(2,4-Dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

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
CHEMBL2998 P56373 P2X purinoceptor 3 755 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.32% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.91% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.13% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.80% 97.25%
CHEMBL2535 P11166 Glucose transporter 93.65% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.21% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.15% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.87% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 88.69% 97.05%
CHEMBL2581 P07339 Cathepsin D 88.55% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.90% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.61% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.62% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.30% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.26% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.89% 94.80%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.45% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.21% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.62% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.13% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.07% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.28% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.23% 97.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 2287
LOTUS LTS0083561
wikiData Q105325721