Pardinol C

Details

• Internal ID: 53c58292-55ae-45fc-abe9-c0996ba113f0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2R,3R,5R,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] (3R)-3-hydroxy-5-[[(1S,2S)-1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl]amino]-3-methyl-5-oxopentanoate
• SMILES (Canonical): CC(CCC(C(C)(C)O)O)C1CCC2(C1(C(CC3=C2CCC4C3(CC(C(C4(C)C)O)OC(=O)CC(C)(CC(=O)NC(C(C5=CC=CC=C5)O)C(=O)OC)O)C)O)C)C
• SMILES (Isomeric): C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)OC(=O)C[C@@](C)(CC(=O)N[C@@H]([C@H](C5=CC=CC=C5)O)C(=O)OC)O)C)O)C)C
• InChI: InChI=1S/C46H71NO11/c1-26(16-19-33(48)42(4,5)55)28-20-21-45(8)29-17-18-32-41(2,3)39(53)31(23-44(32,7)30(29)22-34(49)46(28,45)9)58-36(51)25-43(6,56)24-35(50)47-37(40(54)57-10)38(52)27-14-12-11-13-15-27/h11-15,26,28,31-34,37-39,48-49,52-53,55-56H,16-25H2,1-10H3,(H,47,50)/t26-,28-,31-,32+,33-,34+,37+,38+,39+,43-,44-,45+,46+/m1/s1
• InChI Key: BKWGPNSHTAIBII-FINKOGSESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₁NO₁₁
• Molecular Weight: 814.10 g/mol
• Exact Mass: 813.50271208 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 4.40

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
CHEMBL2581	P07339	Cathepsin D	99.25%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	99.09%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.38%	85.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	95.19%	94.08%
CHEMBL5028	O14672	ADAM10	92.14%	97.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.11%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.73%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.05%	94.62%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	88.33%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.62%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.30%	93.56%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	85.13%	93.85%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.71%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.44%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.02%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.94%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.64%	98.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.49%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	82.79%	91.19%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	82.35%	95.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.47%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.25%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.83%	89.50%
CHEMBL2996	Q05655	Protein kinase C delta	80.77%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.41%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590998
• LOTUS: LTS0224505
• wikiData: Q104937814