Sipholenone-A

Details

• Internal ID: 11018d7a-ba6f-4b63-a5ff-e0d7a43b52d5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (5aR,6R,7S,9aR)-6-[2-[(1R,3aR,5S,8aR)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one
• SMILES (Canonical): CC1=CCC2C(CCC2(C)O)C(C1CCC3C4(CCC(=O)C(OC4CCC3(C)O)(C)C)C)(C)C
• SMILES (Isomeric): CC1=CC[C@@H]2[C@@H](CC[C@@]2(C)O)C([C@H]1CC[C@@H]3[C@]4(CCC(=O)C(O[C@@H]4CC[C@]3(C)O)(C)C)C)(C)C
• InChI: InChI=1S/C30H50O4/c1-19-9-10-22-21(13-17-29(22,7)32)26(2,3)20(19)11-12-23-28(6)16-14-24(31)27(4,5)34-25(28)15-18-30(23,8)33/h9,20-23,25,32-33H,10-18H2,1-8H3/t20-,21+,22+,23+,25+,28+,29+,30-/m0/s1
• InChI Key: LKZQMXLIWZQEEU-KOGSSWOMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₄
• Molecular Weight: 474.70 g/mol
• Exact Mass: 474.37091007 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.10

Synonyms

• 78518-74-8
• NSC378978
• (5aR,6R,7S,9aR)-6-[2-[(1R,3aR,5S,8aR)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one
• Sipholenol B
• CHEMBL1985900
• DTXSID40321625
• NSC-378978
• NCI60_003572

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	96.38%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.16%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.46%	100.00%
CHEMBL1871	P10275	Androgen Receptor	90.19%	96.43%
CHEMBL230	P35354	Cyclooxygenase-2	89.96%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.94%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.61%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.38%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.35%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.33%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.17%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.63%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.51%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.39%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.13%	82.69%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.62%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 342375
• LOTUS: LTS0072998
• wikiData: Q82079637