Orobanchol

Details

• Internal ID: 2a36fe54-5176-446d-8fe9-e8629de4c954
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Strigolactones
• IUPAC Name: (3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-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=C2C3C(C4=C(C3OC2=O)C(CCC4)(C)C)O
• SMILES (Isomeric): CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3[C@@H](C4=C([C@H]3OC2=O)C(CCC4)(C)C)O
• InChI: InChI=1S/C19H22O6/c1-9-7-12(24-17(9)21)23-8-11-13-15(20)10-5-4-6-19(2,3)14(10)16(13)25-18(11)22/h7-8,12-13,15-16,20H,4-6H2,1-3H3/b11-8+/t12-,13+,15-,16+/m1/s1
• InChI Key: CDBBMEYPRMUMTR-RZXXLYMMSA-N
• Popularity: 24 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: 1.60

Synonyms

• CHEMBL2270919
• SCHEMBL13857704
• (3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-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	97.06%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.59%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	94.21%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.69%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.95%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.60%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.46%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.19%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	85.37%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.75%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.55%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.54%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.35%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.25%	92.62%
CHEMBL2581	P07339	Cathepsin D	82.07%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.15%	95.50%

Plants that contains it

• Linum usitatissimum
• Orobanche minor
• Trifolium pratense

Cross-Links

• PubChem: 10665247
• LOTUS: LTS0274129
• wikiData: Q104251482