Reductoleptomycin A

Details

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Internal ID 968c9878-dc1e-4682-a3c9-b3c134ec8514
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name 2-[(1E,3E,7E,9E,17E)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one
SMILES (Canonical) CC1C=CC(=O)OC1C=CC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CCO)C)O)C)C
SMILES (Isomeric) CC1C=CC(=O)OC1/C=C/C(=C/C(C)C/C=C/C(=C/C(C)C(=O)C(C)C(C(C)C/C(=C/CO)/C)O)/C)/C
InChI InChI=1S/C32H48O5/c1-21(18-23(3)12-14-29-25(5)13-15-30(34)37-29)10-9-11-22(2)19-26(6)31(35)28(8)32(36)27(7)20-24(4)16-17-33/h9,11-16,18-19,21,25-29,32-33,36H,10,17,20H2,1-8H3/b11-9+,14-12+,22-19+,23-18+,24-16+
InChI Key LMXMVUQKOHQTKA-LLLSYTHRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H48O5
Molecular Weight 512.70 g/mol
Exact Mass 512.35017463 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 7.20

Synonyms

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149598-69-6
2-[(1E,3E,7E,9E,17E)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one
2H-Pyran-2-one, 5,6-dihydro-6-(14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxo-1,3,7,9,17-nonadecapentaenyl)-5-methyl-
6-[(1E,3E,7E,9E,17E)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12- oxo-nonadeca-1,3,7,9,17-penta

2D Structure

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2D Structure of Reductoleptomycin A

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 95.51% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.78% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.64% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.37% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 85.36% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.22% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.00% 91.19%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.93% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.92% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.65% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.57% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.03% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 81.26% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.64% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.43% 90.71%

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 6448769
LOTUS LTS0085489
wikiData Q105154172