[(2S,5R,6S,8R,13S,16R)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate

Details

• Internal ID: d76732bc-4464-4a7a-8b33-f5dee2a480bd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [(2S,5R,6S,8R,13S,16R)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C
• SMILES (Isomeric): CCN1C[C@@]2(CCC(C34[C@H]1C5(C(C23)OC(=O)C)[C@]6(C[C@@H]([C@H]7C[C@@]4(C6C7OC)O)OC)OCO5)OC)C
• InChI: InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17?,18?,19?,20?,21?,22+,23+,24+,25-,26?,27?/m1/s1
• InChI Key: DTTPWCNKTMQMTE-NPULJSPYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₁NO₈
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.28321727 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: 0.60

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	99.14%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.26%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.11%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.89%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.97%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	94.40%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.50%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.28%	97.09%
CHEMBL204	P00734	Thrombin	89.78%	96.01%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.46%	92.62%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.14%	97.28%
CHEMBL2581	P07339	Cathepsin D	87.17%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.09%	97.14%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.84%	89.05%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.65%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.39%	86.33%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.79%	95.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.68%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.57%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.34%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.68%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	81.52%	91.19%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.21%	82.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.20%	89.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.09%	94.42%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.96%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.51%	100.00%

Plants that contains it

• Aconitum columbianum
• Delphinium andersonii
• Delphinium anthriscifolium
• Delphinium barbeyi
• Delphinium cheilanthum
• Delphinium delavayi
• Delphinium dictyocarpum
• Delphinium elatum
• Delphinium iliense
• Delphinium majus
• Delphinium occidentale
• Delphinium omeiense
• Delphinium potaninii var. bonvalotii

Cross-Links

• PubChem: 145994496
• LOTUS: LTS0241933
• wikiData: Q104390497