(4aR,6aR,6aR,6bS,8aS,11R,12S,12aR,14aR,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picen-3-one

Details

• Internal ID: 4bd756d2-3744-427d-a78a-4352fd824e8d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aR,6aR,6aR,6bS,8aS,11R,12S,12aR,14aR,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picen-3-one
• SMILES (Canonical): CC1CCC2(CCC3(C4(CCC5C(C(=O)CCC5(C4C=CC3(C2C1C)O)C)(C)C)C)C)COC
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@]3([C@@]4(CC[C@@H]5[C@@]([C@H]4C=C[C@]3([C@@H]2[C@H]1C)O)(CCC(=O)C5(C)C)C)C)C)COC
• InChI: InChI=1S/C31H50O3/c1-20-9-15-30(19-34-8)18-17-29(7)28(6)14-10-22-26(3,4)24(32)12-13-27(22,5)23(28)11-16-31(29,33)25(30)21(20)2/h11,16,20-23,25,33H,9-10,12-15,17-19H2,1-8H3/t20-,21+,22+,23-,25-,27+,28-,29+,30-,31-/m1/s1
• InChI Key: SQYPHCMLIZHTPW-KIRCNWRCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₃
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.37599545 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 6.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.17%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.34%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.03%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.08%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.01%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.20%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.64%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	85.14%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.33%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.74%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.32%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.14%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.79%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.85%	92.62%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 162991865
• LOTUS: LTS0113602
• wikiData: Q105258774