[(1S,2R,3R,4R,5R,6S,7S,11R,12R,13R,16R,17R,19S,20S,21R)-14-ethyl-5,17-dihydroxy-6,19,21-trimethoxy-16-(methoxymethyl)-9,9-dimethyl-8,10-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,11.07,11.016,20]docosan-4-yl] benzoate

Details

• Internal ID: b5a00ba0-bd8f-43ab-a180-4e9e4c1839b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,11R,12R,13R,16R,17R,19S,20S,21R)-14-ethyl-5,17-dihydroxy-6,19,21-trimethoxy-16-(methoxymethyl)-9,9-dimethyl-8,10-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,11.07,11.016,20]docosan-4-yl] benzoate
• SMILES (Canonical): CCN1CC2(C(CC(C34C2C(C(C31)C56C7C4CC(C7OC(=O)C8=CC=CC=C8)(C(C5OC(O6)(C)C)OC)O)OC)OC)O)COC
• SMILES (Isomeric): CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]56[C@@H]7[C@H]4C[C@@]([C@@H]7OC(=O)C8=CC=CC=C8)([C@H]([C@@H]5OC(O6)(C)C)OC)O)OC)OC)O)COC
• InChI: InChI=1S/C35H49NO10/c1-8-36-16-32(17-40-4)20(37)14-21(41-5)34-19-15-33(39)27(44-30(38)18-12-10-9-11-13-18)22(19)35(23(26(34)36)24(42-6)25(32)34)29(28(33)43-7)45-31(2,3)46-35/h9-13,19-29,37,39H,8,14-17H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,32+,33-,34+,35-/m1/s1
• InChI Key: WIXUBOBQSVCZPX-SAMGUTFGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₉NO₁₀
• Molecular Weight: 643.80 g/mol
• Exact Mass: 643.33564676 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 1.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.53%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.04%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.10%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	94.39%	90.17%
CHEMBL2581	P07339	Cathepsin D	93.11%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.06%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	92.86%	83.82%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.18%	94.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.74%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.94%	94.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.62%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.26%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.74%	96.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.39%	87.16%
CHEMBL261	P00915	Carbonic anhydrase I	84.67%	96.76%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.67%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.94%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.00%	95.56%
CHEMBL5028	O14672	ADAM10	82.41%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.21%	97.25%
CHEMBL4208	P20618	Proteasome component C5	81.56%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.38%	95.50%
CHEMBL3891	P07384	Calpain 1	80.71%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	80.61%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.32%	91.11%

Plants that contains it

• Aconitum variegatum

Cross-Links

• PubChem: 162972688
• LOTUS: LTS0126692
• wikiData: Q105306596