(3R,4aR,7S,7aS)-3-hydroxy-3'-[(1S)-1-hydroxyethyl]spiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,5'-furan]-2'-one

Details

• Internal ID: b372c098-4363-4707-946f-6d29f4ec757f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (3R,4aR,7S,7aS)-3-hydroxy-3'-[(1S)-1-hydroxyethyl]spiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,5'-furan]-2'-one
• SMILES (Canonical): CC(C1=CC2(C=CC3C2COC(C3)O)OC1=O)O
• SMILES (Isomeric): C[C@@H](C1=C[C@]2(C=C[C@@H]3[C@H]2CO[C@H](C3)O)OC1=O)O
• InChI: InChI=1S/C13H16O5/c1-7(14)9-5-13(18-12(9)16)3-2-8-4-11(15)17-6-10(8)13/h2-3,5,7-8,10-11,14-15H,4,6H2,1H3/t7-,8-,10+,11+,13-/m0/s1
• InChI Key: XXSIFLZTMKFILP-WPVFPWIVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.50

Synonyms

There are no found synonyms.

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	96.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.58%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.60%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.57%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.43%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.34%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.91%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.51%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.42%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	80.90%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.78%	99.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.70%	100.00%

Plants that contains it

• Plumeria rubra

Cross-Links

• PubChem: 162861264
• LOTUS: LTS0077093
• wikiData: Q105344181