Myrothecisin C

Details

• Internal ID: 471410f7-17b7-4a57-ae5b-834efdd4d889
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: [(2S,5R,6R,8aR)-5-[[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)phenyl]methyl]-1,1,5,6-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-2-yl] acetate
• SMILES (Canonical): CC1CCC2C(=CCC(C2(C)C)OC(=O)C)C1(C)CC3=C(C=C(C(=C3O)C=O)CO)O
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2C(=CC[C@@H](C2(C)C)OC(=O)C)[C@]1(C)CC3=C(C=C(C(=C3O)C=O)CO)O
• InChI: InChI=1S/C25H34O6/c1-14-6-7-19-20(8-9-22(24(19,3)4)31-15(2)28)25(14,5)11-17-21(29)10-16(12-26)18(13-27)23(17)30/h8,10,13-14,19,22,26,29-30H,6-7,9,11-12H2,1-5H3/t14-,19-,22+,25-/m1/s1
• InChI Key: XULYKWDONUXBJD-JYMQEWJJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₆
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.23553880 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 4.50

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	98.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.88%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.54%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	95.01%	98.11%
CHEMBL2581	P07339	Cathepsin D	92.78%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.24%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.88%	91.19%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.79%	95.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.53%	99.15%
CHEMBL4208	P20618	Proteasome component C5	84.97%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.59%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.41%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.25%	92.62%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.87%	91.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.63%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	81.33%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.46%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.12%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590748
• LOTUS: LTS0084196
• wikiData: Q105342397