[(1S,2R,3R,4R,5R,6S,7S,11R,12R,13R,16R,17R,19S,20S,21R)-5,17-dihydroxy-6,19,21-trimethoxy-16-(methoxymethyl)-9,9,14-trimethyl-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: 8f7bcdda-fae5-4b4e-b709-b92486feb8ee
• 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)-5,17-dihydroxy-6,19,21-trimethoxy-16-(methoxymethyl)-9,9,14-trimethyl-8,10-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,11.07,11.016,20]docosan-4-yl] benzoate
• SMILES (Canonical): CC1(OC2C(C3(CC4C(C3OC(=O)C5=CC=CC=C5)C2(O1)C6C(C7C48C6N(CC7(C(CC8OC)O)COC)C)OC)O)OC)C
• SMILES (Isomeric): CC1(O[C@H]2[C@@H]([C@]3(C[C@@H]4[C@H]([C@H]3OC(=O)C5=CC=CC=C5)[C@@]2(O1)[C@H]6[C@@H]([C@H]7[C@]48[C@@H]6N(C[C@@]7([C@@H](C[C@@H]8OC)O)COC)C)OC)O)OC)C
• InChI: InChI=1S/C34H47NO10/c1-30(2)44-28-27(42-7)32(38)14-18-21(26(32)43-29(37)17-11-9-8-10-12-17)34(28,45-30)22-23(41-6)24-31(16-39-4)15-35(3)25(22)33(18,24)20(40-5)13-19(31)36/h8-12,18-28,36,38H,13-16H2,1-7H3/t18-,19-,20+,21-,22+,23+,24-,25-,26-,27+,28+,31+,32-,33+,34-/m1/s1
• InChI Key: HLZUMODLFQVTDO-ZTAUCRDRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₇NO₁₀
• Molecular Weight: 629.70 g/mol
• Exact Mass: 629.31999670 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 0.90

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	99.49%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.97%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.60%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.04%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.30%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	91.48%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	90.77%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.67%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.50%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.34%	94.00%
CHEMBL4208	P20618	Proteasome component C5	88.31%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.03%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.19%	96.00%
CHEMBL5028	O14672	ADAM10	85.06%	97.50%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	83.93%	85.83%
CHEMBL3891	P07384	Calpain 1	83.87%	93.04%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.81%	94.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.80%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.69%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.64%	95.89%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	81.86%	87.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.71%	94.62%
CHEMBL1951	P21397	Monoamine oxidase A	81.17%	91.49%

Plants that contains it

• Aconitum variegatum

Cross-Links

• PubChem: 162910303
• LOTUS: LTS0153564
• wikiData: Q105030418