Neosetophomone B

Details

• Internal ID: 9cfd174c-5da3-4f56-ac67-c8a5614e61cd
• Taxonomy: Hydrocarbon derivatives > Tropones > Tropolones
• IUPAC Name: (1S,11S,13S,14E,18E)-6,13-dihydroxy-1,8,14,17,17-pentamethyl-2-oxatricyclo[9.9.0.03,9]icosa-3,6,8,14,18-pentaen-5-one
• SMILES (Canonical): CC1=CCC(C=CCC2(C(CC1O)CC3=C(C=C(C(=O)C=C3O2)O)C)C)(C)C
• SMILES (Isomeric): C/C/1=C\CC(/C=C/C[C@]2([C@H](C[C@@H]1O)CC3=C(C=C(C(=O)C=C3O2)O)C)C)(C)C
• InChI: InChI=1S/C24H32O4/c1-15-7-10-23(3,4)8-6-9-24(5)17(13-19(15)25)12-18-16(2)11-20(26)21(27)14-22(18)28-24/h6-8,11,14,17,19,25H,9-10,12-13H2,1-5H3,(H,26,27)/b8-6+,15-7+/t17-,19-,24-/m0/s1
• InChI Key: REJAHZFROGUZPE-FYBPARGDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₄
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.70

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	99.09%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.64%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.18%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.77%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.48%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.41%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.06%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.62%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.70%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.60%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.43%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.09%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.62%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	83.54%	83.82%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.49%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.16%	100.00%
CHEMBL4208	P20618	Proteasome component C5	82.10%	90.00%
CHEMBL1871	P10275	Androgen Receptor	81.75%	96.43%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.60%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.07%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.03%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683131
• LOTUS: LTS0126526
• wikiData: Q105234904