(4R,4aR,6aS,6aS,6bR,7S,8aR,11R,12aR,14aS,14bR)-7-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

Details

• Internal ID: 8fbd1351-6f8c-4e43-93a3-bb257fab460c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4R,4aR,6aS,6aS,6bR,7S,8aR,11R,12aR,14aS,14bR)-7-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
• SMILES (Canonical): CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(C(CC5(C4CC(CC5)(C)CO)C)O)C)C)C)C
• SMILES (Isomeric): C[C@H]1C(=O)CC[C@H]2[C@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3([C@H](C[C@@]5([C@H]4C[C@](CC5)(C)CO)C)O)C)C)C)C
• InChI: InChI=1S/C30H50O3/c1-19-20(32)8-9-21-27(19,4)11-10-22-28(21,5)14-15-29(6)23-16-25(2,18-31)12-13-26(23,3)17-24(33)30(22,29)7/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21-,22-,23+,24-,25+,26+,27-,28-,29-,30-/m0/s1
• InChI Key: OXGXGDBAVXKXSV-HFJMANGUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 6.90

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	93.43%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.51%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.47%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.95%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.92%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.71%	95.56%
CHEMBL1871	P10275	Androgen Receptor	87.35%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.27%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	84.88%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.14%	92.94%
CHEMBL299	P17252	Protein kinase C alpha	80.67%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.10%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.04%	94.45%

Plants that contains it

• Chrysothamnus viscidiflorus
• Salacia chinensis

Cross-Links

• PubChem: 162865915
• LOTUS: LTS0058751
• wikiData: Q105373931