[(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: cb937eef-fe0f-4149-a21c-2638b2f19c9a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C
• SMILES (Isomeric): C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C
• InChI: InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/t25-,26-,29+,30-,31-,32+,33+,37+,38-/m1/s1
• InChI Key: SWIWTAJTJOYCTB-SOAWAIIASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₆O₄
• Molecular Weight: 576.80 g/mol
• Exact Mass: 576.41786026 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 11.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.14%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.34%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.25%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.22%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.84%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.70%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.59%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.76%	89.62%
CHEMBL2581	P07339	Cathepsin D	90.51%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.87%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.71%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.41%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.93%	91.07%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.12%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.74%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.68%	92.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.56%	94.08%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.65%	91.03%
CHEMBL240	Q12809	HERG	84.83%	89.76%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.98%	89.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.50%	93.99%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.49%	99.15%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.57%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.46%	91.19%
CHEMBL5028	O14672	ADAM10	81.31%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.30%	97.14%

Plants that contains it

• Oryza sativa

Cross-Links

• PubChem: 121232959
• LOTUS: LTS0267432
• wikiData: Q104391698