(3S,4S,5S,9R,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3-hydroxy-4,10,13-trimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

Details

• Internal ID: 2eb57570-ad0e-49ff-992c-c7d68e49f9ea
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (3S,4S,5S,9R,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3-hydroxy-4,10,13-trimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CCC(CC(C(C)C1CCC2C1(CCC3C2=CC(=O)C4C3(CCC(C4C)O)C)C)O)C(C)C
• SMILES (Isomeric): CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)O)C(C)C
• InChI: InChI=1S/C30H50O3/c1-8-20(17(2)3)15-26(32)18(4)22-9-10-23-21-16-27(33)28-19(5)25(31)12-14-30(28,7)24(21)11-13-29(22,23)6/h16-20,22-26,28,31-32H,8-15H2,1-7H3/t18-,19+,20+,22+,23-,24-,25-,26+,28+,29+,30+/m0/s1
• InChI Key: PFHQKGUFOAPKGD-ZBCMZUPTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 7.10

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	98.78%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.71%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.93%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.79%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.29%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.26%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.59%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.08%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.37%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.68%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.75%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.85%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.58%	86.33%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.55%	94.78%
CHEMBL1977	P11473	Vitamin D receptor	83.32%	99.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.73%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.37%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.84%	95.56%
CHEMBL4208	P20618	Proteasome component C5	81.55%	90.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.02%	93.03%
CHEMBL268	P43235	Cathepsin K	80.97%	96.85%

Plants that contains it

• Solanum virginianum

Cross-Links

• PubChem: 163042978
• LOTUS: LTS0203019
• wikiData: Q105207743