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Dimethyl 24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-14,35-dicarboxylate

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 c2189e8e-c234-4eb8-99bb-395e2d96799c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name dimethyl 24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-14,35-dicarboxylate
SMILES (Canonical) CC1=C2C(=CC3=C1OC4(C5=CC=C6C(C5=CC(=O)C4(O3)O)(CCC7(C6(CCC8(C7CC(CC8)(C)C(=O)OC)C)C)C)C)C)C9(CCC1(C3CC(CCC3(CCC1(C9=CC2=O)C)C)(C)C(=O)OC)C)C
SMILES (Isomeric) CC1=C2C(=CC3=C1OC4(C5=CC=C6C(C5=CC(=O)C4(O3)O)(CCC7(C6(CCC8(C7CC(CC8)(C)C(=O)OC)C)C)C)C)C)C9(CCC1(C3CC(CCC3(CCC1(C9=CC2=O)C)C)(C)C(=O)OC)C)C
InChI InChI=1S/C60H78O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-59(12)35-15-16-40-53(6,36(35)30-44(62)60(59,65)68-39)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15-16,29-31,42-43,65H,17-28,32-33H2,1-14H3
InChI Key ZSUIKYWXQBBQHV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H78O9
Molecular Weight 943.30 g/mol
Exact Mass 942.56458406 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 12.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Dimethyl 24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-14,35-dicarboxylate

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.20% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.76% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.90% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.15% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.29% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.82% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.25% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 87.65% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.22% 92.94%
CHEMBL4208 P20618 Proteasome component C5 86.25% 90.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.61% 93.99%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.61% 91.07%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.15% 82.38%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.81% 94.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.75% 97.09%
CHEMBL1871 P10275 Androgen Receptor 84.07% 96.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.84% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.56% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.13% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.71% 89.00%

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.
Semialarium mexicanum

Cross-Links

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PubChem 73817323
LOTUS LTS0134436
wikiData Q105382736