(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one

Details

• Internal ID: f0ecb5f1-9df7-44a2-8216-f38a405ce3e8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
• SMILES (Canonical): CCC(=O)C1CC(C2(O1)CC(=O)C3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C)C)C
• SMILES (Isomeric): CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)C
• InChI: InChI=1S/C35H54O10/c1-7-21(38)22-14-18(2)35(45-22)15-25(39)34(6)20-8-9-24-31(3,19(20)10-13-33(34,35)5)12-11-26(32(24,4)17-37)44-30-29(42)28(41)27(40)23(16-36)43-30/h18,22-24,26-30,36-37,40-42H,7-17H2,1-6H3/t18-,22+,23-,24-,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+/m1/s1
• InChI Key: DSSVQNFXFORKJL-KFIDPHSRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₀
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.37169792 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 1.60

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	96.88%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.85%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.89%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	90.14%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.25%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	88.87%	95.38%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.00%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.67%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.95%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.70%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.98%	92.62%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.46%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.33%	95.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.71%	82.50%
CHEMBL1902	P62942	FK506-binding protein 1A	82.32%	97.05%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.30%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.26%	86.92%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.96%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.09%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.74%	85.14%

Plants that contains it

• Dipterocarpus grandiflorus
• Hopea parviflora
• Muscari armeniacum
• Vitis vinifera

Cross-Links

• PubChem: 163195135
• LOTUS: LTS0039098
• wikiData: Q104986779