[(2R,3R,5R,10S,12S,13R,14S,17R)-2,12-dihydroxy-17-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-5-oxopentanoate

Details

• Internal ID: f25ec4de-337e-485a-a4c4-cfd82f51bb36
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2R,3R,5R,10S,12S,13R,14S,17R)-2,12-dihydroxy-17-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-5-oxopentanoate
• SMILES (Canonical): CC1(C2CCC3=C(C2(CC(C1OC(=O)CC(C)(CC(=O)NC(CC4=CC=CC=C4)C(=O)OC)O)O)C)CC(C5(C3(CCC5C6CCC(OC6O)C(C)(C)O)C)C)O)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]([C@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)OC(=O)C[C@@](C)(CC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)OC)O)O)C)O)C)[C@H]6CC[C@@H](O[C@H]6O)C(C)(C)O
• InChI: InChI=1S/C46H69NO11/c1-41(2)33-17-16-29-30(22-34(49)46(8)28(19-20-45(29,46)7)27-15-18-35(42(3,4)54)57-39(27)52)44(33,6)23-32(48)38(41)58-37(51)25-43(5,55)24-36(50)47-31(40(53)56-9)21-26-13-11-10-12-14-26/h10-14,27-28,31-35,38-39,48-49,52,54-55H,15-25H2,1-9H3,(H,47,50)/t27-,28-,31+,32-,33+,34+,35-,38+,39-,43-,44-,45+,46+/m1/s1
• InChI Key: ZEGGEDOMPWZJBY-NYZXDWFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₉NO₁₁
• Molecular Weight: 812.00 g/mol
• Exact Mass: 811.48706202 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 4.80

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	99.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.95%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	97.82%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.29%	96.09%
CHEMBL204	P00734	Thrombin	96.53%	96.01%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.95%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.95%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.24%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.13%	97.14%
CHEMBL3891	P07384	Calpain 1	91.68%	93.04%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.74%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.73%	92.62%
CHEMBL5028	O14672	ADAM10	89.27%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.67%	91.07%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.34%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.82%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.79%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.46%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.45%	95.50%
CHEMBL2535	P11166	Glucose transporter	85.30%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	85.17%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.98%	93.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.80%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.74%	95.89%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	83.33%	95.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.85%	95.71%
CHEMBL226	P30542	Adenosine A1 receptor	82.09%	95.93%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.60%	98.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.52%	94.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.31%	92.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162951863
• LOTUS: LTS0132724
• wikiData: Q105373202