(4S,5R)-4-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxyoxolan-2-one

Details

• Internal ID: d3ad3c9c-6fd1-43cd-8419-cbec690ef71e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: (4S,5R)-4-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxyoxolan-2-one
• SMILES (Canonical): CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5CC(=O)OC5OC)C)C)C)O)C
• SMILES (Isomeric): C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5CC(=O)O[C@H]5OC)C
• InChI: InChI=1S/C27H42O4/c1-24(2)20-8-7-19-18(25(20,3)12-11-21(24)28)10-14-26(4)17(9-13-27(19,26)5)16-15-22(29)31-23(16)30-6/h7,16-18,20-21,23,28H,8-15H2,1-6H3/t16-,17-,18-,20-,21+,23+,25+,26-,27+/m0/s1
• InChI Key: VOBIKGODEKOKDU-NTLRJMNXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₄
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.30830982 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 5.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.08%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.04%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.82%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.66%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.89%	95.89%
CHEMBL1871	P10275	Androgen Receptor	85.12%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.11%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.03%	99.23%
CHEMBL2581	P07339	Cathepsin D	81.85%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.30%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	80.72%	92.50%

Plants that contains it

• Aphanamixis polystachya

Cross-Links

• PubChem: 102263759
• LOTUS: LTS0055818
• wikiData: Q105290079