Lippidulcine A

Details

• Internal ID: f35c6b64-71d7-4aca-8cb8-9e6ed0be7db4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (6S)-6-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)C(CC1)C(C)(CC=CC(C)(C)O)O
• SMILES (Isomeric): CC1=CC(=O)[C@@H](CC1)[C@](C)(C/C=C/C(C)(C)O)O
• InChI: InChI=1S/C15H24O3/c1-11-6-7-12(13(16)10-11)15(4,18)9-5-8-14(2,3)17/h5,8,10,12,17-18H,6-7,9H2,1-4H3/b8-5+/t12-,15+/m1/s1
• InChI Key: KUSAHPFPYBFRTK-ITPJJHHZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.60

Synonyms

• (6S)-6-[(E,2S)-2,6-Dihydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.55%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.59%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.36%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.94%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.43%	96.09%
CHEMBL1871	P10275	Androgen Receptor	85.33%	96.43%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.17%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.93%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.15%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.06%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.80%	100.00%

Plants that contains it

• Gelsemium elegans
• Gelsemium rankinii
• Gelsemium sempervirens

Cross-Links

• PubChem: 11673265
• LOTUS: LTS0090589
• wikiData: Q105380666