CID 70688780

Details

• Internal ID: 591a3bd6-8f78-4a43-a800-52f99ff5a6b6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• InChI: InChI=1S/C31H52O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-25H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,24+,25?,29+,30-,31+/m0/s1
• InChI Key: VXRYSPWFQKBSPW-BDROBAENSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₂
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.50

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.66%	97.25%
CHEMBL240	Q12809	HERG	96.96%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.56%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.32%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	93.64%	94.75%
CHEMBL2581	P07339	Cathepsin D	93.08%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.52%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.27%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.05%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.18%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.68%	86.33%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	84.58%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.43%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.79%	97.05%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.46%	96.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.29%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.03%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.32%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.06%	97.79%

Plants that contains it

• Cornus walteri

Cross-Links

• PubChem: 70688780
• NPASS: NPC470557
• ChEMBL: CHEMBL2069125