CID 77916137

Details

• Internal ID: 04be15c5-0de4-4276-aba0-15b81fa5e880
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• SMILES (Canonical): CC(=O)OCC1(C(CCC23C1C(C(C45C2CCC(C4)C6(C5=O)CCC67C8CCC9C12CCC(C(C1C(C(C9(C8)C7=O)(OC2)O)O)(C)COC(=O)C)OC(=O)C)(OC3)O)O)OC(=O)C)C
• SMILES (Isomeric): CC(=O)OCC1(C(CCC23C1C(C(C45C2CCC(C4)C6(C5=O)CCC67C8CCC9C12CCC(C(C1C(C(C9(C8)C7=O)(OC2)O)O)(C)COC(=O)C)OC(=O)C)(OC3)O)O)OC(=O)C)C
• InChI: InChI=1S/C48H64O16/c1-23(49)59-19-39(5)31(63-25(3)51)11-13-41-21-61-47(57,35(53)33(39)41)45-17-27(7-9-29(41)45)43(37(45)55)15-16-44(43)28-8-10-30-42-14-12-32(64-26(4)52)40(6,20-60-24(2)50)34(42)36(54)48(58,62-22-42)46(30,18-28)38(44)56/h27-36,53-54,57-58H,7-22H2,1-6H3
• InChI Key: GSFOSFPQNGIYSN-UHFFFAOYSA-N
• Popularity: 0 references 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: 1.40

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
CHEMBL4040	P28482	MAP kinase ERK2	98.99%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.00%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.97%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.85%	82.69%
CHEMBL2581	P07339	Cathepsin D	89.44%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.33%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.00%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.12%	97.28%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.81%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.90%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.74%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.92%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.79%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.41%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.77%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.60%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	81.54%	94.75%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.81%	95.71%
CHEMBL259	P32245	Melanocortin receptor 4	80.79%	95.38%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.61%	94.33%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 77916137
• LOTUS: LTS0107451
• wikiData: Q105017099