(5R,9R,10R,13S,14R,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Details

• Internal ID: 16926966-0f57-4ea3-bab5-54c5aaa852d9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (5R,9R,10R,13S,14R,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES (Canonical): CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(OC5OC)C(C(C)(C)O)O)C)C)C
• SMILES (Isomeric): C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@@H]5OC)[C@@H](C(C)(C)O)O)C
• InChI: InChI=1S/C31H50O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-23,25-26,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,26-,29+,30-,31-/m0/s1
• InChI Key: NYUZBOBAGWNMHW-MKNZINLYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₅
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.36582469 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 5.20

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	98.48%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.77%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.60%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.87%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.48%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.24%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.07%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.06%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.72%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.02%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.48%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.94%	94.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.90%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.56%	95.89%
CHEMBL1871	P10275	Androgen Receptor	83.08%	96.43%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.81%	91.07%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.83%	83.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.76%	96.38%
CHEMBL4581	P52732	Kinesin-like protein 1	80.44%	93.18%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.39%	96.77%
CHEMBL2581	P07339	Cathepsin D	80.38%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.08%	92.62%

Plants that contains it

• Citrus trifoliata

Cross-Links

• PubChem: 162876779
• LOTUS: LTS0217660
• wikiData: Q105187712