(22E)-6alpha-Hydroxystigmasta-4,22-diene-3-one

Details

• Internal ID: ecae7db8-db41-415a-8a52-c58859c6f5a7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (6S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-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(C=CC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C)C(C)C
• SMILES (Isomeric): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)O)C)C(C)C
• InChI: InChI=1S/C29H46O2/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/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27+,28-,29-/m1/s1
• InChI Key: FFKIQLXJMQUBQZ-PCZQUQHRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆O₂
• Molecular Weight: 426.70 g/mol
• Exact Mass: 426.349780706 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 7.20

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.59%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.57%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.96%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.88%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.70%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.64%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.43%	95.56%
CHEMBL1871	P10275	Androgen Receptor	91.20%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.48%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	89.66%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.96%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.75%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.16%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	84.72%	95.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.92%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.61%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.57%	85.30%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.44%	96.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.29%	100.00%

Plants that contains it

• Alnus cordata
• Aloe deltoideodonta
• Bauhinia purpurea
• Crinum latifolium
• Hemionitis aschenborniana
• Leitneria floridana
• Oryza sativa
• Thermopsis mollis

Cross-Links

• PubChem: 86333780
• NPASS: NPC134737
• LOTUS: LTS0180428
• wikiData: Q104994509