Boonein

Details

• Internal ID: e0d48139-2f98-4543-a841-9aa08bde9d72
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4aS,6S,7R,7aS)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
• SMILES (Canonical): CC1C(CC2C1C(=O)OCC2)O
• SMILES (Isomeric): C[C@H]1[C@H](C[C@H]2[C@@H]1C(=O)OCC2)O
• InChI: InChI=1S/C9H14O3/c1-5-7(10)4-6-2-3-12-9(11)8(5)6/h5-8,10H,2-4H2,1H3/t5-,6-,7-,8+/m0/s1
• InChI Key: WJMOFJJTTHNUOH-DKXJUACHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₃
• Molecular Weight: 170.21 g/mol
• Exact Mass: 170.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.80

Synonyms

• WC2BAD993T
• UNII-WC2BAD993T
• 85502-19-8
• (4aS,6S,7R,7aS)-Hexahydro-6-hydroxy-7-methylcyclopenta(C)pyran-1(3H)-one
• Cyclopenta(C)pyran-1(3H)-one, hexahydro-6-hydroxy-7-methyl-, (4as-(4aalpha,6alpha,7alpha,7aalpha))-
• SCHEMBL423461
• DTXSID601045528
• Q15410294
• CYCLOPENTA(C)PYRAN-1(3H)-ONE, HEXAHYDRO-6-HYDROXY-7-METHYL-, (4AS-(4A.ALPHA.,6.ALPHA.,7.ALPHA.,7A.ALPHA.))-

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
CHEMBL3137262	O60341	LSD1/CoREST complex	89.68%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.81%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.46%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.39%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.03%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.96%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.54%	96.09%

Plants that contains it

• Rauvolfia grandiflora
• Swertia japonica

Cross-Links

• PubChem: 17747980
• NPASS: NPC117847
• LOTUS: LTS0042826
• wikiData: Q15410294