3-[[(3R,5R,8R,9R,10R,12R,13S,14S,17R)-12-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-4,4,8,10,13,14-hexamethyl-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid

Details

• Internal ID: eefe6d56-10a7-4e73-8b39-0a23a3344c9a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: 3-[[(3R,5R,8R,9R,10R,12R,13S,14S,17R)-12-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-4,4,8,10,13,14-hexamethyl-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC(=O)CC(=O)O)C)CC(C4(C3(CCC4C5CCC(O5)C(C)(C)O)C)C)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@@]4([C@]3(CC[C@H]4[C@@H]5CC[C@@H](O5)C(C)(C)O)C)C)O)C)(C)C)OC(=O)CC(=O)O
• InChI: InChI=1S/C33H54O7/c1-28(2)21-12-15-31(6)22(30(21,5)14-13-24(28)40-27(37)18-26(35)36)17-23(34)33(8)19(11-16-32(31,33)7)20-9-10-25(39-20)29(3,4)38/h19-25,34,38H,9-18H2,1-8H3,(H,35,36)/t19-,20-,21-,22+,23+,24+,25+,30-,31+,32-,33+/m0/s1
• InChI Key: IGHWTCFJWYWSDY-BLMMWBQISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₄O₇
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.38695406 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 6.40

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.75%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.98%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.36%	91.11%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.98%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.89%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.43%	89.34%
CHEMBL5028	O14672	ADAM10	86.58%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.53%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.46%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.09%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.02%	95.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.01%	82.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.98%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.80%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.23%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.92%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.81%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.79%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.76%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.40%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.02%	96.90%

Plants that contains it

• Betula glandulosa

Cross-Links

• PubChem: 162935309
• LOTUS: LTS0066676
• wikiData: Q105112650