[(1R,2S,3S,5R,7R,8S,9R,11R,12S,14R,16S,17R,18S)-16,17,18-triacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate

Details

• Internal ID: ff03c447-ff88-4265-bf64-c054c996c137
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
• IUPAC Name: [(1R,2S,3S,5R,7R,8S,9R,11R,12S,14R,16S,17R,18S)-16,17,18-triacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
• SMILES (Canonical): CC(=O)OC1C2C(C3C4C56C1C3(C(C(C5C(CC(C6)OC(=O)C7=CC=CC=C7)(C)C=O)N4C)OC(=O)C)C(C2=C)OC(=O)C)OC(=O)C8=CC=CC=C8
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@@H]2C([C@@H]3[C@@H]4[C@]56[C@H]1[C@]3([C@H]([C@@H]([C@@H]5[C@](C[C@@H](C6)OC(=O)C7=CC=CC=C7)(C)C=O)N4C)OC(=O)C)[C@H](C2=C)OC(=O)C)OC(=O)C8=CC=CC=C8
• InChI: InChI=1S/C41H43NO11/c1-20-27-30(53-38(48)25-15-11-8-12-16-25)28-34-40-18-26(52-37(47)24-13-9-7-10-14-24)17-39(5,19-43)32(40)29(42(34)6)36(51-23(4)46)41(28,35(20)50-22(3)45)33(40)31(27)49-21(2)44/h7-16,19,26-36H,1,17-18H2,2-6H3/t26-,27-,28+,29+,30?,31+,32+,33-,34+,35-,36-,39-,40-,41-/m0/s1
• InChI Key: CXAMVBDGGDAZNR-UTNIQZFXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₃NO₁₁
• Molecular Weight: 725.80 g/mol
• Exact Mass: 725.28361119 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 4.00

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
CHEMBL240	Q12809	HERG	98.21%	89.76%
CHEMBL2581	P07339	Cathepsin D	97.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.54%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.18%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.14%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	92.15%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.78%	82.69%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.23%	94.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.72%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.61%	94.62%
CHEMBL4208	P20618	Proteasome component C5	88.34%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.38%	95.89%
CHEMBL5028	O14672	ADAM10	84.16%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.11%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.87%	91.07%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.76%	97.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.01%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.22%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.29%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.04%	100.00%

Plants that contains it

• Aconitum tanguticum

Cross-Links

• PubChem: 101733186
• LOTUS: LTS0245558
• wikiData: Q104971718