Kalmitoxin IV

Details

• Internal ID: ec68653e-ecc1-410b-a2b4-88cb78f73b96
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids
• IUPAC Name: [(1R,2S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-2,4,10,15,17-pentahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl] acetate
• InChI: InChI=1S/C22H34O8/c1-9(23)29-17-15(25)21-8-19(4,26)10(14(21)24)6-7-11(21)20(5,27)13-12-16(30-12)18(2,3)22(13,17)28/h10-17,24-28H,6-8H2,1-5H3/t10-,11+,12+,13+,14-,15-,16+,17-,19-,20-,21-,22+/m1/s1
• InChI Key: PDIUEUBWQHNTIE-WSFASAQISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₈
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.22536804 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -0.70

Synonyms

• Kalmotoxin IV
• CHEMBL517774
• NS00093902

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	95.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.59%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.61%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.79%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.20%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.56%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.45%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	86.01%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.88%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.08%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.63%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.57%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.61%	89.00%
CHEMBL5028	O14672	ADAM10	80.48%	97.50%

Plants that contains it

• Kalmia latifolia

Cross-Links

• PubChem: 44584062
• LOTUS: LTS0205066
• wikiData: Q105206528