Florosenine (neutral)

Details

• Internal ID: 8457943a-4f87-40b0-9a53-a80e8cd85548
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: [(1R,3'S,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
• SMILES (Canonical): CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C
• SMILES (Isomeric): C[C@@H]1CC2([C@@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)OC(=O)C)C
• InChI: InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13+,16-,20-,21?/m1/s1
• InChI Key: RNNVXCSFOWGBQP-XHLNSLBNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₉NO₈
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.18931688 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 1.20

Synonyms

• Otosenine 12-acetate
• [(1R,3'S,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
• Florosenine (neutral)
• 4,8-Secosenecionan-8,11,16-trione, 15,20-dihydro-12-(acetyloxy)-15,20-epoxy-4-methyl-, (15-alpha,20S)

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.00%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.61%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.24%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.21%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.47%	95.89%
CHEMBL4208	P20618	Proteasome component C5	87.42%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.10%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.04%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.54%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.09%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.05%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.49%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.47%	96.77%
CHEMBL1871	P10275	Androgen Receptor	82.92%	96.43%
CHEMBL5028	O14672	ADAM10	82.64%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.89%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.38%	97.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.27%	94.80%

Plants that contains it

• Jacobaea adonidifolia
• Packera aurea
• Packera glabella
• Senecio flaccidus var. douglasii
• Senecio inaequidens
• Senecio leptolobus

Cross-Links

• PubChem: 6441404
• LOTUS: LTS0131516
• wikiData: Q105241643