Macrocarpal E

Details

• Internal ID: 4607a8c9-be0f-4524-a919-ddd8ab052527
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 2,4,6-trihydroxy-5-[1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde
• SMILES (Canonical): CC1CCC(C2(C1=CC(CC2)C(C)(C)O)C)C(CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
• SMILES (Isomeric): CC1CCC(C2(C1=CC(CC2)C(C)(C)O)C)C(CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
• InChI: InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h12-18,21,31-34H,7-11H2,1-6H3
• InChI Key: XJNGQIYBMXBCRU-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• 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

• 142628-54-4
• 2,4,6-trihydroxy-5-[1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde
• 2,4,6-trihydroxy-5-(1-(8-(1-hydroxy-isopropyl)-1,5-dimethylbicyclo(4.4.0)dec-6-en-2-yl)-3-methylbutyl)benzene-1,3-dicarbaldehyde
• 2,4,6-trihydroxy-5-{1-[8-(1-hydroxy-isopropyl)-1,5-dimethylbicyclo[4.4.0]dec-6-en-2-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde
• SCHEMBL96447
• DTXSID50931552
• CHEBI:175708
• 2,4,6-trihydroxy-5-[1-[6-(1-hydroxy-1-methyl-ethyl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-butyl]benzene-1,3-dicarbaldehyde
• 2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.69%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.30%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.89%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.12%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.57%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.63%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.85%	90.93%
CHEMBL237	P41145	Kappa opioid receptor	82.68%	98.10%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.22%	98.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.80%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.72%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.43%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.19%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.11%	89.00%

Plants that contains it

• Eucalyptus amplifolia
• Eucalyptus globulus
• Eucalyptus macrocarpa

Cross-Links

• PubChem: 454461
• LOTUS: LTS0240068
• wikiData: Q72487960