(-)-Macrocarpal D; Macrocarpal-d

Details

• 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

• 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

• CHEMBL460117
• HY-N3343
• AKOS040762009
• FS-10351
• CS-0023944

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	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

• Eucalyptus globulus
• Eucalyptus macrocarpa

Cross-Links

• PubChem: 44566862
• LOTUS: LTS0126862
• wikiData: Q104402035