sipholenol K

Details

• Internal ID: 7363daf0-9e69-4f95-87b8-39f91f7e5ac4
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (4aR,8S,8aS)-4-[2-[(3S,5aS,6S,7S,9aS)-3,7-dihydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-8-hydroxy-3,5,5,8-tetramethyl-4a,6,7,8a-tetrahydro-1H-naphthalen-2-one
• SMILES (Canonical): CC1=C(C2C(CC1=O)C(CCC2(C)C)(C)O)CCC3C4(CCC(C(OC4CCC3(C)O)(C)C)O)C
• SMILES (Isomeric): CC1=C([C@@H]2[C@H](CC1=O)[C@@](CCC2(C)C)(C)O)CC[C@H]3[C@@]4(CC[C@@H](C(O[C@H]4CC[C@]3(C)O)(C)C)O)C
• InChI: InChI=1S/C30H50O5/c1-18-19(25-20(17-21(18)31)29(7,33)16-15-26(25,2)3)9-10-22-28(6)13-11-23(32)27(4,5)35-24(28)12-14-30(22,8)34/h20,22-25,32-34H,9-17H2,1-8H3/t20-,22-,23-,24-,25+,28-,29-,30-/m0/s1
• InChI Key: AJXZQEWVCRNBOL-APVYCEMNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₅
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.36582469 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.70

Synonyms

• CHEMBL557043

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.15%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.86%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.60%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.76%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.76%	95.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.34%	89.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.03%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.54%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.33%	97.09%
CHEMBL1871	P10275	Androgen Receptor	86.04%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	83.26%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	82.70%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.51%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.33%	93.04%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.13%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44234697
• LOTUS: LTS0095694
• wikiData: Q104913460