(6beta,24R)-6-Hydroxystigmast-4-en-3-one

Details

• Internal ID: ce783d76-778f-4939-9cb1-941d458d2699
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 17-(5-ethyl-6-methylheptan-2-yl)-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES (Canonical): CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C)C(C)C
• SMILES (Isomeric): CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C)C(C)C
• InChI: InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3
• InChI Key: IWNCBADONFSAAW-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O₂
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.365430770 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 8.00

Synonyms

• 36450-02-9
• 17-(5-ethyl-6-methylheptan-2-yl)-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• stigmast-4-en-6beta-ol-3-one
• CHEBI:192029
• AKOS032948491

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	97.52%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.72%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.95%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.43%	100.00%
CHEMBL1871	P10275	Androgen Receptor	92.55%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.26%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.27%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.13%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.96%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.42%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.95%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.06%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.20%	93.99%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.31%	94.78%
CHEMBL4208	P20618	Proteasome component C5	80.16%	90.00%

Plants that contains it

• Acorus calamus
• Aframomum sceptrum
• Ailanthus altissima
• Aristolochia zollingeriana
• Azolla nilotica
• Bauhinia purpurea
• Beilschmiedia erithrophloia
• Beilschmiedia tsangii
• Calotropis procera
• Castanopsis lamontii
• Cremanthodium discoideum
• Cymodocea nodosa
• Etlingera elatior
• Garcinia linii
• Illigera luzonensis
• Isolona congolana
• Ixora coccinea
• Macaranga tanarius
• Magnolia compressa
• Mangifera indica
• Muntingia calabura
• Osmanthus armatus
• Patrinia rupestris
• Pilocarpus grandiflorus
• Rhinacanthus nasutus
• Sambucus ebulus
• Saussurea superba
• Semialarium mexicanum
• Veronica anagallis-aquatica
• Xanthium strumarium
• Xylocarpus moluccensis
• Zantedeschia aethiopica
• Zingiber officinale

Cross-Links

• PubChem: 14769504
• LOTUS: LTS0210386
• wikiData: Q104169199