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Ulmicin D

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 231d10a8-f6d6-4cd9-bfae-2dba99b0cf49
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1R,3aR,5S,5aR,5bR,7aR,9S,11aS,11bR,12R,13aR,13bR)-9-hydroxy-5-(4-hydroxy-3-methoxybenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-12-yl] 4-hydroxy-3-methoxybenzoate
SMILES (Canonical) CC(=C)C1CCC2(C1C3CC(C4C5(CCC(C(C5CCC4(C3(C(C2)OC(=O)C6=CC(=C(C=C6)O)OC)C)C)(C)C)O)C)OC(=O)C7=CC(=C(C=C7)O)OC)C
SMILES (Isomeric) CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3C[C@H]([C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H](C2)OC(=O)C6=CC(=C(C=C6)O)OC)C)C)(C)C)O)C)OC(=O)C7=CC(=C(C=C7)O)OC)C
InChI InChI=1S/C46H62O9/c1-25(2)28-15-18-43(5)24-37(55-41(51)27-12-14-31(48)33(22-27)53-10)46(8)29(38(28)43)23-34(54-40(50)26-11-13-30(47)32(21-26)52-9)39-44(6)19-17-36(49)42(3,4)35(44)16-20-45(39,46)7/h11-14,21-22,28-29,34-39,47-49H,1,15-20,23-24H2,2-10H3/t28-,29+,34+,35-,36-,37-,38+,39+,43+,44-,45+,46-/m0/s1
InChI Key KXJAZRZJROOYLF-UJHKYAERSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H62O9
Molecular Weight 759.00 g/mol
Exact Mass 758.43938355 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 10.90

Synonyms

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CHEMBL444904

2D Structure

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2D Structure of Ulmicin D

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 98.20% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.30% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.39% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.91% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.55% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.23% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.91% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.25% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 88.64% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.53% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 87.76% 90.24%
CHEMBL2535 P11166 Glucose transporter 87.67% 98.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.04% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.22% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.65% 94.00%
CHEMBL3194 P02766 Transthyretin 85.44% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.26% 96.95%
CHEMBL3983 P33981 Dual specificity protein kinase TTK 84.57% 98.99%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.35% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.27% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.72% 97.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.35% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.13% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.87% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.39% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.94% 97.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.05% 96.90%

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.
Ulmus davidiana var. japonica

Cross-Links

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PubChem 21590545
LOTUS LTS0193225
wikiData Q105147364