Macrocarpal I

Details

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Internal ID bb820550-0e97-4c3c-a0e3-925c55fe8f46
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name 5-[1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
SMILES (Canonical) CC(C)CC(C1CCC(C2C1(CCC(C2)C(C)(C)O)C)(C)O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
SMILES (Isomeric) CC(C)CC([C@@H]1CC[C@@]([C@H]2[C@]1(CC[C@H](C2)C(C)(C)O)C)(C)O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
InChI InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17?,20+,21-,27+,28-/m1/s1
InChI Key PXQFFMATXFLUPK-FBWULOCESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O7
Molecular Weight 490.60 g/mol
Exact Mass 490.29305367 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 5.30

Synonyms

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Macrocarpal I
5-[1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
179388-54-6
SCHEMBL96425
CHEMBL463716
DTXSID10939211
1,3-Benzenedicarboxaldehyde, 5-(1-(decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl)-3-methylbutyl)-2,4,6-trihydroxy-, (1S-(1alpha(S*),4beta,4abeta,6alpha,8aalpha))-
2,4,6-Trihydroxy-5-{1-[4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyldecahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde

2D Structure

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2D Structure of Macrocarpal I

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.25% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.63% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.49% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.28% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.58% 93.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.56% 90.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.38% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 90.41% 97.79%
CHEMBL268 P43235 Cathepsin K 89.99% 96.85%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.16% 100.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 86.89% 98.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.78% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.29% 94.08%
CHEMBL237 P41145 Kappa opioid receptor 84.85% 98.10%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.56% 85.31%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.26% 93.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.90% 94.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.78% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.50% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.70% 97.14%

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.
Eucalyptus globulus

Cross-Links

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PubChem 177346
LOTUS LTS0164113
wikiData Q72487967