Manoalide

Details

• Internal ID: aae60f45-610c-441d-975c-f27067814d5f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (2R)-2-hydroxy-3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
• SMILES (Canonical): CC1=C(C(CCC1)(C)C)CCC(=CCCC2=CCC(OC2O)C3=CC(=O)OC3O)C
• SMILES (Isomeric): CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2=CC[C@@H](O[C@H]2O)C3=CC(=O)O[C@H]3O)/C
• InChI: InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t21-,23-,24-/m1/s1
• InChI Key: FGJIDQWRRLDGDB-CPIXEKRISA-N
• Popularity: 118 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₅
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.25627424 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.50

Synonyms

• 75088-80-1
• CHEMBL463914
• CHEBI:66666
• E1DK0157K9
• (2R)-2-hydroxy-3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
• UNII-E1DK0157K9
• SCHEMBL20551728
• DTXSID401028174
• HY-N7487
• BDBM50250399
• AT25841
• 2(5H)-Furanone, 4-((2R,6R)-3,6-dihydro-6-hydroxy-5-((3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexenyl)-2H-pyran-2-yl)-5-hydroxy-, (5R)-
• 2(5H)-Furanone, 4-(3,6-dihydro-6-hydroxy-5-(4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexenyl)-2H-pyran-2-yl)-5-hydroxy-
• CS-0129960
• C17156
• HMP Linker?4-(Hydroxymethyl) Phenoxyacetic Acid
• A838321
• Q10853851
• (2R)-2-hydroxy-3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
• (2R)-3-[(2R,6R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-6-oxidanyl-3,6-dihydro-2H-pyran-2-yl]-2-oxidanyl-2H-furan-5-one
• (5R)-5-HYDROXY-4-((2R,6R)-6-HYDROXY-5-((E)-4-METHYL-6-(2,6,6-TRIMETHYL-1-CYCLOHEXENYL)HEX-3-ENYL)-3,6-DIHYDRO-2H-PYRAN-2-YL)-5H-FURAN-2-ONE
• (5R)-5-hydroxy-4-{(2R,6R)-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl]-3,6-dihydro-2H-pyran-2-yl}furan-2(5H)-one
• 2(5H)-Furanone, 4-[(2R,6R)-3,6-dihydro-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexen-1-yl]-2H-pyran-2-yl]-5-hydroxy-, (5R)-
• 5-Hydroxy-4-{(R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethyl-cyclohex-1-enyl)-hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl}-5H-furan-2-one

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.69%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.03%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	92.59%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.80%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.29%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.88%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.78%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.40%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.75%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.49%	89.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.31%	82.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.29%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	84.18%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.82%	95.89%
CHEMBL230	P35354	Cyclooxygenase-2	83.54%	89.63%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.17%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6437368
• LOTUS: LTS0214169
• wikiData: Q10853851