Macrocarpal I

Details

• 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

• 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

• 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

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	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

• Eucalyptus globulus

Cross-Links

• PubChem: 177346
• LOTUS: LTS0164113
• wikiData: Q72487967