(2R)-2-[(3S,5S,7R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

Details

• Internal ID: 4412b4d1-b16e-4d76-a59c-6eeacfe5cd87
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R)-2-[(3S,5S,7R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
• SMILES (Canonical): CC(C)C(=C)CCC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C(=O)O
• SMILES (Isomeric): CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C(=O)O
• InChI: InChI=1S/C37H60O10/c1-18(2)19(3)9-10-20(32(44)45)22-15-27(40)37(8)28-21(11-14-36(22,37)7)35(6)13-12-26(39)34(4,5)25(35)16-23(28)46-33-31(43)30(42)29(41)24(17-38)47-33/h18,20,22-27,29-31,33,38-43H,3,9-17H2,1-2,4-8H3,(H,44,45)/t20-,22-,23-,24-,25-,26+,27+,29-,30+,31-,33-,35-,36-,37+/m1/s1
• InChI Key: NAOJYHWAAQJVSQ-AIYLKXAXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₀O₁₀
• Molecular Weight: 664.90 g/mol
• Exact Mass: 664.41864811 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 3.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.44%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.97%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.77%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.01%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.44%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.13%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.10%	96.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.70%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	85.62%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.02%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.91%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.55%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.30%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.00%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.89%	92.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.67%	94.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.55%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.30%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.15%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.04%	96.47%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.82%	91.24%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.38%	82.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.27%	89.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163001141
• LOTUS: LTS0205860
• wikiData: Q105176441