Manginoid A

Details

• Internal ID: 9040f927-77e9-4667-b170-203a5406e246
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1'R,3R,3aS,5S,5'S,7aR)-1',3-dihydroxy-3-methyl-7-methylidenespiro[1,2,3a,4,6,7a-hexahydroindene-5,3'-6-oxabicyclo[3.2.1]octane]-2',4'-dione
• SMILES (Canonical): CC1(CCC2C1CC3(CC2=C)C(=O)C4CC(C3=O)(CO4)O)O
• SMILES (Isomeric): C[C@]1(CC[C@@H]2[C@@H]1C[C@]3(CC2=C)C(=O)[C@@H]4C[C@](C3=O)(CO4)O)O
• InChI: InChI=1S/C17H22O5/c1-9-5-16(6-11-10(9)3-4-15(11,2)20)13(18)12-7-17(21,8-22-12)14(16)19/h10-12,20-21H,1,3-8H2,2H3/t10-,11-,12-,15+,16+,17+/m0/s1
• InChI Key: JTXJEPXSEBPJMI-VDTNLLOXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.10

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	93.39%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.29%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.46%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.06%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.72%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	86.94%	95.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.10%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.11%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.98%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.15%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	83.10%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.86%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.57%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.56%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	80.98%	90.17%
CHEMBL2581	P07339	Cathepsin D	80.52%	98.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.48%	97.28%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591099
• LOTUS: LTS0078944
• wikiData: Q105135065