Leueantine D

Details

• Internal ID: 183811f5-4c16-41ae-a94d-b7b7c78d35ea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,18-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)O)OC)COC
• SMILES (Isomeric): CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)/C=C/C7=CC=CC=C7)OC)O)O)OC)COC
• InChI: InChI=1S/C33H45NO7/c1-5-34-17-31(18-38-2)14-13-23(40-4)33-21-15-20-22(39-3)16-32(37,26(30(33)34)27(36)29(31)33)25(21)28(20)41-24(35)12-11-19-9-7-6-8-10-19/h6-12,20-23,25-30,36-37H,5,13-18H2,1-4H3/b12-11+/t20-,21-,22+,23+,25-,26+,27+,28+,29-,30-,31+,32-,33+/m1/s1
• InChI Key: KGCMWLBLWOQEPL-ALVJYROXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₅NO₇
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.31960277 g/mol
• Topological Polar Surface Area (TPSA): 97.70 Ų
• XlogP: 2.60

Synonyms

• 499969-78-7

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	99.61%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.03%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.89%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.02%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.69%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.36%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.84%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.64%	94.08%
CHEMBL2581	P07339	Cathepsin D	89.56%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.29%	85.14%
CHEMBL5028	O14672	ADAM10	87.71%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.90%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.57%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.42%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.32%	93.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.21%	90.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.98%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.29%	97.25%
CHEMBL4208	P20618	Proteasome component C5	80.13%	90.00%

Plants that contains it

• Aconitum hemsleyanum
• Duranta erecta

Cross-Links

• PubChem: 101235459
• NPASS: NPC136520
• LOTUS: LTS0124258
• wikiData: Q105140682