Maoesin B

Details

• Internal ID: 73de1006-f8a9-449a-9436-a511b5e475ec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,2S,5R,8S,9R,10R,11R,12R,15R)-9,10,15-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)O)C
• SMILES (Isomeric): CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@H]([C@@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)O)C
• InChI: InChI=1S/C22H30O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14+,15-,16-,18-,19+,20-,21+,22+/m1/s1
• InChI Key: UDOQTYDWKGQXFY-FTOXJWSDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₇
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.19915329 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.60

Synonyms

• CHEMBL1641893

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	96.02%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.62%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.34%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.62%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.19%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.44%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	89.94%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	88.58%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.38%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.32%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	84.50%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.41%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.33%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.24%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.64%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.34%	94.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.87%	97.28%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.73%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.65%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.38%	85.14%
CHEMBL5028	O14672	ADAM10	80.29%	97.50%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 53317748
• LOTUS: LTS0246650
• wikiData: Q105270458