[3,12-dihydroxy-17-[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-2-yl] 3-hydroxy-5-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-3-methyl-5-oxopentanoate

Details

• Internal ID: 6efdd8c2-f06b-4359-83cc-964d6e954182
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [3,12-dihydroxy-17-[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-2-yl] 3-hydroxy-5-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-3-methyl-5-oxopentanoate
• SMILES (Canonical): CC1(C2CCC3=C(C2(CC(C1O)OC(=O)CC(C)(CC(=O)NC(C(C4=CC=CC=C4)O)C(=O)OC)O)C)CC(C5(C3(CCC5C6CCC(OC6O)C(C)(C)O)C)C)O)C
• SMILES (Isomeric): CC1(C2CCC3=C(C2(CC(C1O)OC(=O)CC(C)(CC(=O)NC(C(C4=CC=CC=C4)O)C(=O)OC)O)C)CC(C5(C3(CCC5C6CCC(OC6O)C(C)(C)O)C)C)O)C
• InChI: InChI=1S/C46H69NO12/c1-41(2)31-17-16-28-29(21-32(48)46(8)27(19-20-45(28,46)7)26-15-18-33(42(3,4)55)59-39(26)53)44(31,6)22-30(38(41)52)58-35(50)24-43(5,56)23-34(49)47-36(40(54)57-9)37(51)25-13-11-10-12-14-25/h10-14,26-27,30-33,36-39,48,51-53,55-56H,15-24H2,1-9H3,(H,47,49)
• InChI Key: ZRYFALPBUPDYAR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₉NO₁₂
• Molecular Weight: 828.00 g/mol
• Exact Mass: 827.48197664 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: 3.70

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	98.77%	91.11%
CHEMBL204	P00734	Thrombin	98.57%	96.01%
CHEMBL221	P23219	Cyclooxygenase-1	98.37%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.55%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.34%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.79%	95.56%
CHEMBL5028	O14672	ADAM10	92.54%	97.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.56%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.39%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.19%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.25%	94.08%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	87.11%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.09%	99.17%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.95%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.82%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.67%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.43%	95.71%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	83.99%	93.85%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.22%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.70%	95.89%
CHEMBL3891	P07384	Calpain 1	82.14%	93.04%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.13%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.93%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	81.41%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.06%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73804167
• LOTUS: LTS0076475
• wikiData: Q104202737