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methyl (3R,8S,11S,14R,16R,17S,20R,24S,31S,32R,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.031,44.032,41.035,40]hexatetraconta-1(26),4,6,21,27,29,45-heptaene-38-carboxylate

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 c20c6ba6-73cd-4524-9408-0e50354bbba0
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name methyl (3R,8S,11S,14R,16R,17S,20R,24S,31S,32R,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.031,44.032,41.035,40]hexatetraconta-1(26),4,6,21,27,29,45-heptaene-38-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H76O7/c1-33-28-43-49(4,31-39(33)59)21-25-53(8)42-17-15-36-38(52(42,7)23-26-55(43,53)10)30-45(60)58(62)57(36,12)64-40-29-37-35(34(2)46(40)65-58)14-16-41-51(37,6)22-27-56(11)44-32-50(5,47(61)63-13)19-18-48(44,3)20-24-54(41,56)9/h14-17,29-30,33,41,43-44,62H,18-28,31-32H2,1-13H3/t33-,41-,43-,44-,48-,49+,50-,51+,52+,53-,54-,55+,56+,57-,58-/m1/s1
InChI Key VFFWRVPPDWNKAZ-MXSLQWMYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C58H76O7
Molecular Weight 885.20 g/mol
Exact Mass 884.55910476 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 12.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (3R,8S,11S,14R,16R,17S,20R,24S,31S,32R,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.031,44.032,41.035,40]hexatetraconta-1(26),4,6,21,27,29,45-heptaene-38-carboxylate

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 99.13% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.40% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.94% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.54% 92.94%
CHEMBL2581 P07339 Cathepsin D 91.91% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.31% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.74% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.57% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.74% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.40% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.24% 96.95%
CHEMBL4208 P20618 Proteasome component C5 88.24% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.04% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.51% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.11% 97.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.04% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.02% 94.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.49% 94.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.23% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.03% 95.50%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 80.91% 91.79%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.15% 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 163188605
LOTUS LTS0085765
wikiData Q105285255