Moonisterol

Details

• Internal ID: 6b4bf784-dc15-43f1-adc4-3c9e308c482e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): CCC(CCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C)C(C)C
• SMILES (Isomeric): CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
• InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-21,23,25-27,30H,7-9,12-18H2,1-6H3/t20-,21+,23+,25-,26+,27+,28+,29-/m1/s1
• InChI Key: ARVGMISWLZPBCH-WGDHXTRRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.370516150 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 8.80

Synonyms

• 7-dehydroclionasterol
• porifersta-5,7-dienol
• (24s)-stigmasta-5,7-dien-3beta-ol
• 24S-ethylcholesta-5,7-dien-3beta-ol
• 24057-73-6

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.53%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.20%	97.25%
CHEMBL1977	P11473	Vitamin D receptor	92.60%	99.43%
CHEMBL226	P30542	Adenosine A1 receptor	92.36%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.15%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.24%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.27%	97.09%
CHEMBL240	Q12809	HERG	87.78%	89.76%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.10%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.94%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.29%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	86.18%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.85%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.71%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.25%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.75%	89.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.34%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.15%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16058079
• LOTUS: LTS0110257
• wikiData: Q104917590