(1S,2R,3R,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-6-methoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19,21-triol

Details

• Internal ID: efab674c-155d-4d41-a663-b755c92d957f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: (1S,2R,3R,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-6-methoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19,21-triol
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)O)O)C
• SMILES (Isomeric): CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7O)OC)OCO5)O)O)C
• InChI: InChI=1S/C23H35NO6/c1-4-24-9-20(2)6-5-14(25)22-12-7-11-13(28-3)8-21(15(12)16(11)26)23(19(22)24,30-10-29-21)18(27)17(20)22/h11-19,25-27H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19+,20+,21-,22+,23-/m1/s1
• InChI Key: ZHIUGHDKWOISDE-WBBRWVNZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₅NO₆
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.24643784 g/mol
• Topological Polar Surface Area (TPSA): 91.60 Ų
• XlogP: 0.00

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	98.58%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.56%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.91%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.35%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.95%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.94%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.46%	95.17%
CHEMBL221	P23219	Cyclooxygenase-1	88.37%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.06%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.05%	95.58%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.78%	92.62%
CHEMBL2581	P07339	Cathepsin D	87.07%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.65%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.70%	95.89%
CHEMBL1871	P10275	Androgen Receptor	84.95%	96.43%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.10%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	84.03%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.75%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.03%	94.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.69%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.00%	82.69%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.10%	97.28%

Plants that contains it

• Delphinium anthriscifolium
• Delphinium elatum
• Delphinium majus
• Delphinium yunnanense

Cross-Links

• PubChem: 101917137
• LOTUS: LTS0082981
• wikiData: Q104400343