(3R,5R,6R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol

Details

• Internal ID: 11440557-d4ab-4dfa-aeb6-2f30a030e06b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (3R,5R,6R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
• SMILES (Canonical): CC1(C(CCC2(C1C(CC3(C2CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)O)C)O)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(C[C@H]([C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)O)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C
• InChI: InChI=1S/C30H52O4/c1-25(2)22(32)12-14-27(5)21-10-9-18-19(30(8)16-13-23(34-30)26(3,4)33)11-15-28(18,6)29(21,7)17-20(31)24(25)27/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,23+,24+,27-,28-,29-,30+/m1/s1
• InChI Key: XCGOZFFUTSYBMG-GBBXESAWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₄
• Molecular Weight: 476.70 g/mol
• Exact Mass: 476.38656014 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 5.90

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
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.90%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.00%	97.25%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	90.35%	97.31%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.90%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.38%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.87%	94.45%
CHEMBL204	P00734	Thrombin	88.52%	96.01%
CHEMBL1871	P10275	Androgen Receptor	88.26%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.32%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.26%	95.89%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	86.87%	87.16%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.78%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.10%	91.11%
CHEMBL259	P32245	Melanocortin receptor 4	85.83%	95.38%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.07%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.00%	82.69%
CHEMBL1914	P06276	Butyrylcholinesterase	84.77%	95.00%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	84.13%	88.81%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.99%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.91%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.52%	97.14%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.39%	89.05%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.11%	85.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.55%	85.14%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	81.08%	95.42%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.94%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.45%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.13%	86.33%

Plants that contains it

• Varronia spinescens

Cross-Links

• PubChem: 101936598
• LOTUS: LTS0207130
• wikiData: Q105325024