Sorgomol

Details

• Internal ID: 00aba53b-e9cd-494a-a026-72516919c602
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Strigolactones
• IUPAC Name: (3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
• SMILES (Canonical): CC1=CC(OC1=O)OC=C2C3CC4=C(C3OC2=O)C(CCC4)(C)CO
• SMILES (Isomeric): CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)[C@](CCC4)(C)CO
• InChI: InChI=1S/C19H22O6/c1-10-6-14(24-17(10)21)23-8-13-12-7-11-4-3-5-19(2,9-20)15(11)16(12)25-18(13)22/h6,8,12,14,16,20H,3-5,7,9H2,1-2H3/b13-8+/t12-,14-,16+,19+/m1/s1
• InChI Key: KYSWLLSZOWOOGF-ZMJOFITKSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₆
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.14163842 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 1.30

Synonyms

• Sorgomol [MI]
• (+)-Sorgomol
• 10-Hydroxy-5-deoxystrigol
• RK081T20AP
• (3E,3aR,8R,8bS)-3-((((2R)-2,5-Dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,5,6,7,8,8b-octahydro-8-(hydroxymethyl)-8-methyl-2H-indeno(1,2-b)furan-2-one
• 1011730-11-2
• 2H-Indeno(1,2-b)furan-2-one, 3-((((2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,5,6,7,8,8b-octahydro-8-(hydroxymethyl)-8-methyl-, (3E,3aR,8R,8bS)-
• UNII-RK081T20AP
• SCHEMBL16202999
• (3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.32%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.36%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.17%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.04%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.16%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.56%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.63%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.62%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.48%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.87%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.79%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.41%	91.07%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.66%	86.92%
CHEMBL2996	Q05655	Protein kinase C delta	82.33%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	80.48%	94.73%

Plants that contains it

• Sorghum bicolor

Cross-Links

• PubChem: 24860211
• LOTUS: LTS0170627
• wikiData: Q105147921