(3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 0b40f70d-3953-4b61-a98e-632de91ca3b6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CCC(C=CC(C)C1CCC2C1(CCC3C2(CCC4=CC(CCC34C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
• SMILES (Isomeric): CC[C@H](/C=C/[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CCC4=CC(CC[C@]34C)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C
• InChI: InChI=1S/C36H60O6/c1-8-23(21(2)3)10-9-22(4)26-11-12-28-35(26,6)18-15-29-34(5)17-14-25(19-24(34)13-16-36(28,29)7)41-33-32(40)31(39)30(38)27(20-37)42-33/h9-10,19,21-23,25-33,37-40H,8,11-18,20H2,1-7H3/b10-9+/t22-,23-,25?,26?,27-,28-,29-,30-,31+,32-,33?,34+,35-,36+/m1/s1
• InChI Key: QKPMXUUMSMHALA-CIADBTPLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₆
• Molecular Weight: 588.90 g/mol
• Exact Mass: 588.43898963 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 7.40

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.15%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.62%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.04%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	95.72%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.08%	97.09%
CHEMBL1977	P11473	Vitamin D receptor	89.07%	99.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.28%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.83%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.15%	93.56%
CHEMBL237	P41145	Kappa opioid receptor	85.18%	98.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.03%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.87%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.67%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.79%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.25%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.11%	95.83%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.01%	92.86%
CHEMBL5028	O14672	ADAM10	81.73%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.87%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.67%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.25%	99.17%

Plants that contains it

• Haloxylon salicornicum

Cross-Links

• PubChem: 163186709
• LOTUS: LTS0090339
• wikiData: Q105223259