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Methyl 2-(9,18,30-trihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene)propanoate

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 1b13975b-788b-439a-8904-0e55e3be0f4e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 2-(9,18,30-trihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene)propanoate
SMILES (Canonical) CC1=CCOC(=O)C(CC(=O)OCC2=C3CC4C(C5CC5C4(COC1=O)O)(C6C3(C7C8=C(C6)C9CC9C8(C(C(=O)C7=C(C)C(=O)OC)O)C)OC2=O)C)O
SMILES (Isomeric) CC1=CCOC(=O)C(CC(=O)OCC2=C3CC4C(C5CC5C4(COC1=O)O)(C6C3(C7C8=C(C6)C9CC9C8(C(C(=O)C7=C(C)C(=O)OC)O)C)OC2=O)C)O
InChI InChI=1S/C40H44O14/c1-15-6-7-51-36(48)24(41)12-27(42)52-13-19-21-11-25-37(3,22-10-23(22)39(25,49)14-53-33(15)45)26-9-18-17-8-20(17)38(4)29(18)30(40(21,26)54-35(19)47)28(31(43)32(38)44)16(2)34(46)50-5/h6,17,20,22-26,30,32,41,44,49H,7-14H2,1-5H3
InChI Key VQIMOHFODDGHOJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H44O14
Molecular Weight 748.80 g/mol
Exact Mass 748.27310607 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-(9,18,30-trihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene)propanoate

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.92% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.81% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.97% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.98% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.67% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.16% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.73% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.63% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.50% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.11% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.63% 99.23%
CHEMBL5028 O14672 ADAM10 87.57% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.76% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.49% 93.03%
CHEMBL2996 Q05655 Protein kinase C delta 85.27% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.28% 100.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 83.83% 88.84%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.78% 96.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.12% 91.07%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.82% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 80.86% 94.73%

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.
Chloranthus spicatus
Sarcandra glabra

Cross-Links

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PubChem 162918808
LOTUS LTS0154613
wikiData Q105291270