(3R,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol

Details

• Internal ID: 8a089065-e12d-406b-97c4-c7120f2c636a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3R,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol
• SMILES (Canonical): CC(CCC=C(C)C)C1(CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O
• SMILES (Isomeric): C[C@@H](CCC=C(C)C)[C@]1(CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)O)C)O
• InChI: InChI=1S/C30H52O3/c1-19(2)10-9-11-20(3)30(33)17-16-29(8)25(30)21(31)18-23-27(6)14-13-24(32)26(4,5)22(27)12-15-28(23,29)7/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,27-,28+,29+,30-/m0/s1
• InChI Key: STXUFCCSCNTKED-WMQFBVARSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₃
• Molecular Weight: 460.70 g/mol
• Exact Mass: 460.39164552 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 7.20

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
CHEMBL1914	P06276	Butyrylcholinesterase	98.11%	95.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.89%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.16%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.78%	95.58%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.32%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	92.84%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.38%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.27%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.85%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.98%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.51%	90.17%
CHEMBL3837	P07711	Cathepsin L	89.06%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.18%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.11%	92.86%
CHEMBL2581	P07339	Cathepsin D	84.91%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.27%	95.89%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.63%	85.30%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.23%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.13%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.77%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.66%	90.08%
CHEMBL2996	Q05655	Protein kinase C delta	80.93%	97.79%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.47%	91.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.37%	93.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.35%	98.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.14%	93.56%
CHEMBL5331	Q12866	Proto-oncogene tyrosine-protein kinase MER	80.12%	91.67%

Plants that contains it

• Betula pendula

Cross-Links

• PubChem: 162858891
• LOTUS: LTS0077014
• wikiData: Q105260664