Maoesin E

Details

• Internal ID: 6531fc3a-8fe0-4514-be33-ad80e4ae0512
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,3S,4R,5R,8S,9S,10S,13R)-3-acetyloxy-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1(CCC(C2(C1C(C(=O)C34C2CCC(C3)C(=C)C4O)OC(=O)C)C)O)C
• SMILES (Isomeric): CC(=O)OC[C@@]1(CC[C@@H]([C@@]2([C@@H]1[C@@H](C(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4O)OC(=O)C)C)O)C
• InChI: InChI=1S/C24H34O7/c1-12-15-6-7-16-23(5)17(27)8-9-22(4,11-30-13(2)25)19(23)18(31-14(3)26)21(29)24(16,10-15)20(12)28/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16+,17+,18+,19-,20?,22+,23-,24+/m1/s1
• InChI Key: YLAQTEHVFWEICH-WPRZVXRGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₇
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.23045342 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.80

Synonyms

• CHEMBL1641894

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	95.24%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.27%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.95%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.57%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.11%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.66%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.64%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.81%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	90.30%	97.79%
CHEMBL1937	Q92769	Histone deacetylase 2	87.80%	94.75%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.80%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.22%	86.33%
CHEMBL1871	P10275	Androgen Receptor	84.13%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.81%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.57%	100.00%
CHEMBL240	Q12809	HERG	83.49%	89.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.44%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.75%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.73%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	81.99%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	81.77%	83.82%
CHEMBL5028	O14672	ADAM10	80.82%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.07%	82.69%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 53325782
• LOTUS: LTS0210103
• wikiData: Q105350028