(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

Details

• Internal ID: 2d04aaa2-5e82-4c0b-954e-b0cd611e50ce
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• SMILES (Canonical): CC1(C(CCC2(C1CC(C3(C2CCC4(C3=CCC4C5CC(OC5OC)C(C(C)(C)O)O)C)C)O)C)O)C
• SMILES (Isomeric): C[C@]12CC[C@H](C([C@@H]1C[C@H]([C@@]3([C@@H]2CC[C@@]4(C3=CC[C@H]4[C@H]5C[C@@H](O[C@H]5OC)[C@@H](C(C)(C)O)O)C)C)O)(C)C)O
• InChI: InChI=1S/C31H52O6/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(37-26(17)36-8)25(34)28(3,4)35)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h10,17-19,21-26,32-35H,9,11-16H2,1-8H3/t17-,18+,19-,21-,22+,23-,24-,25+,26-,29+,30-,31+/m1/s1
• InChI Key: SBQFQOLBZXKZRP-PKEJXABGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₆
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.37638937 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 4.40

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	96.95%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	96.56%	89.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.93%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.74%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.77%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.04%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.88%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.57%	95.56%
CHEMBL1871	P10275	Androgen Receptor	87.54%	96.43%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.07%	85.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.50%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.10%	91.03%
CHEMBL2581	P07339	Cathepsin D	83.93%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.62%	95.89%
CHEMBL5028	O14672	ADAM10	83.41%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.63%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.34%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.09%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	82.04%	93.18%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.76%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.35%	93.04%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.31%	94.97%
CHEMBL226	P30542	Adenosine A1 receptor	80.10%	95.93%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 101437871
• LOTUS: LTS0262920
• wikiData: Q105249608