Macrocarpal H

Details

• Internal ID: 20b7f514-23c2-4e9a-917c-2e2e39076497
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 5-[(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-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(=C)C2C1(CCC(C2)C(C)(C)O)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
• SMILES (Isomeric): CC(C)C[C@@H]([C@@H]1CCC(=C)[C@H]2[C@]1(CC[C@H](C2)C(C)(C)O)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/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3/t17-,18+,21+,22+,28+/m1/s1
• InChI Key: OOAOETHJYYAVCC-GNLPDQNGSA-N
• Popularity: 1 reference 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: 6.00

Synonyms

• 179388-53-5
• 1,3-Benzenedicarboxaldehyde, 5-[(1S)-1-[(1S,4aS,6R,8aS)-decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-
• MacrocarpalH
• 5-[(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• 3V5VQV46B4
• CHEMBL518509
• CHEBI:175710
• HY-N3341
• AKOS032948191
• FS-10496
• CS-0023942
• 1,3-Benzenedicarboxaldehyde, 5-[1-[decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-, [1S-[1(R*),4a,6,8a]]-; 5-[(1S)-1-[(1S,4aS,6R,8aS)-Decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-1,3-benzenedicarboxaldehyde
• 5-[(1S)-1-[(1S,4aS,6R,8aS)-Decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-1,3-benzenedicarboxaldehyde

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	99.03%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.89%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.12%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	93.00%	90.93%
CHEMBL237	P41145	Kappa opioid receptor	92.72%	98.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.43%	93.56%
CHEMBL268	P43235	Cathepsin K	88.91%	96.85%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.82%	85.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.72%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.29%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	86.04%	99.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.11%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.74%	94.08%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.06%	85.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.90%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.41%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.28%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.73%	97.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.66%	83.57%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.66%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.53%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.46%	93.00%

Plants that contains it

• Eucalyptus globulus

Cross-Links

• PubChem: 10719242
• LOTUS: LTS0029043
• wikiData: Q105195261