(2R)-2-[(3S,5S,7S,10S,13R,14R,17R)-3-hydroxy-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: 4c5cf736-d885-45a9-9a34-ecb4eb971f41
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R)-2-[(3S,5S,7S,10S,13R,14R,17R)-3-hydroxy-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(C1CCC2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(=O)O
• SMILES (Isomeric): CC(C)C(=C)CC[C@H]([C@H]1CC[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)C(=O)O
• InChI: InChI=1S/C37H60O9/c1-19(2)20(3)9-10-21(32(43)44)22-11-16-37(8)28-23(12-15-36(22,37)7)35(6)14-13-27(39)34(4,5)26(35)17-24(28)45-33-31(42)30(41)29(40)25(18-38)46-33/h19,21-22,24-27,29-31,33,38-42H,3,9-18H2,1-2,4-8H3,(H,43,44)/t21-,22-,24+,25-,26-,27+,29-,30+,31-,33-,35-,36-,37+/m1/s1
• InChI Key: VWMVCDKDDCSCQH-HDBAIULKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₀O₉
• Molecular Weight: 648.90 g/mol
• Exact Mass: 648.42373349 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 5.10

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	97.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.75%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.97%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.78%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.91%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.71%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.36%	94.33%
CHEMBL4040	P28482	MAP kinase ERK2	86.21%	83.82%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.20%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.56%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.02%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.65%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.44%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.30%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.11%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.69%	96.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.53%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.13%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.86%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.53%	82.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.39%	91.24%
CHEMBL237	P41145	Kappa opioid receptor	82.23%	98.10%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.46%	96.47%
CHEMBL2514	O95665	Neurotensin receptor 2	81.45%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163031282
• LOTUS: LTS0039670
• wikiData: Q105298176