(-)-Macrocarpal D; Macrocarpal-d

Details

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Internal ID 5fce5525-dbdd-4894-9193-defe7509843a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 5-[(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
SMILES (Canonical) CC1CCC(C=C2C1CCC2(C)C(CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)(C)O
SMILES (Isomeric) C[C@@H]1CC[C@H](C=C2[C@@H]1CC[C@]2(C)[C@@H](CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)(C)O
InChI InChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3/t16-,17-,18-,22+,28+/m1/s1
InChI Key VUKIJLQDSQXHDI-HTBABXNNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H40O6
Molecular Weight 472.60 g/mol
Exact Mass 472.28248899 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 6.20

Synonyms

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CHEMBL460117
HY-N3343
AKOS040762009
FS-10351
CS-0023944

2D Structure

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2D Structure of (-)-Macrocarpal D; Macrocarpal-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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.54% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.34% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.86% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.85% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.25% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.57% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.08% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.94% 94.45%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.37% 98.05%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.33% 90.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.75% 100.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 85.53% 98.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.57% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.05% 83.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.99% 89.00%
CHEMBL268 P43235 Cathepsin K 82.14% 96.85%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.23% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.02% 86.92%

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
Eucalyptus macrocarpa

Cross-Links

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PubChem 44566862
LOTUS LTS0126862
wikiData Q104402035