CID 53324467

Details

• Internal ID: 5e247c69-3364-4d8f-9281-847be58ebd90
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• SMILES (Canonical): CC(=O)OCC1(C(CCC23C1CC(C45C2CCC(C4O)C6(C5=O)CCC67C8CCC9C12CCC(C(C1CC(C9(C8O)C7=O)(OC2)O)(C)COC(=O)C)OC(=O)C)(OC3)O)OC(=O)C)C
• SMILES (Isomeric): CC(=O)OC[C@]1([C@H]2C[C@]3([C@]45[C@H]([C@@]2(CCC1OC(=O)C)CO3)CC[C@H]([C@H]4O)C6(C5=O)CCC67[C@@H]8CC[C@H]9[C@]12CCC([C@@]([C@H]1C[C@@]([C@]9([C@@H]8O)C7=O)(OC2)O)(C)COC(=O)C)OC(=O)C)O)C
• InChI: InChI=1S/C48H64O16/c1-23(49)59-19-39(5)31-17-45(57)47-29(41(31,21-61-45)13-11-33(39)63-25(3)51)9-7-27(35(47)53)43(37(47)55)15-16-44(43)28-8-10-30-42-14-12-34(64-26(4)52)40(6,20-60-24(2)50)32(42)18-46(58,62-22-42)48(30,36(28)54)38(44)56/h27-36,53-54,57-58H,7-22H2,1-6H3/t27-,28-,29+,30+,31-,32-,33?,34?,35-,36-,39+,40+,41-,42-,43?,44?,45+,46+,47-,48-/m1/s1
• InChI Key: XAUPVVJNAXCPIJ-XVWPPZNOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₄O₁₆
• Molecular Weight: 897.00 g/mol
• Exact Mass: 896.41943595 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 1.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.56%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	96.72%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.05%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.35%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.54%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.04%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.83%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.58%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.72%	94.75%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.54%	97.28%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.26%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.20%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.10%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.32%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.25%	91.24%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.07%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.57%	94.00%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 53324467
• NPASS: NPC268343
• ChEMBL: CHEMBL1641884
• LOTUS: LTS0021283
• wikiData: Q105324151