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

Details

• Internal ID: 59003198-3b9e-479e-974c-790bd53431b5
• 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]-4,10,13-trimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
• SMILES (Canonical): CCC(CC(C(C)C1CCC2C1(CCC3C2=CC(=O)C4C3(CCC(C4C)OC(=O)C5=CC=C(C=C5)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)OC(=O)C5=CC=C(C=C5)O)C)C)O)C(C)C
• InChI: InChI=1S/C37H54O5/c1-8-24(21(2)3)19-31(39)22(4)28-13-14-29-27-20-32(40)34-23(5)33(42-35(41)25-9-11-26(38)12-10-25)16-18-37(34,7)30(27)15-17-36(28,29)6/h9-12,20-24,28-31,33-34,38-39H,8,13-19H2,1-7H3/t22-,23+,24+,28+,29-,30-,31+,33-,34+,36+,37+/m0/s1
• InChI Key: ZWTFLEDANUBHKP-ASLGGNRMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₄O₅
• Molecular Weight: 578.80 g/mol
• Exact Mass: 578.39712482 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 9.00

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
CHEMBL2581	P07339	Cathepsin D	99.42%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.43%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.08%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.52%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.73%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.55%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.06%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.93%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.75%	85.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.98%	95.89%
CHEMBL268	P43235	Cathepsin K	88.66%	96.85%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.21%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.61%	100.00%
CHEMBL242	Q92731	Estrogen receptor beta	87.28%	98.35%
CHEMBL4208	P20618	Proteasome component C5	86.73%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.37%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.07%	97.28%
CHEMBL2996	Q05655	Protein kinase C delta	83.40%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.08%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.02%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.84%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.40%	91.19%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.05%	94.97%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.89%	98.75%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.59%	97.53%
CHEMBL206	P03372	Estrogen receptor alpha	80.49%	97.64%
CHEMBL5255	O00206	Toll-like receptor 4	80.20%	92.50%

Plants that contains it

• Solanum virginianum

Cross-Links

• PubChem: 163032896
• LOTUS: LTS0145416
• wikiData: Q105385207