[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate

Details

• Internal ID: 4664b3cf-c2bf-4227-8d4e-f3b5c13a3088
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC1CC23C(=O)C(C(C4C(C4(C)C)C(C(C(=CC2(C1OC(=O)C)O3)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C)C
• SMILES (Isomeric): C[C@H]1C[C@]23C(=O)[C@@H]([C@H]([C@@H]4[C@@H](C4(C)C)[C@@H]([C@@H](/C(=C/[C@@]2([C@H]1OC(=O)C)O3)/C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C)C
• InChI: InChI=1S/C37H41NO10/c1-19-16-37-32(45-23(5)40)20(2)17-36(37,48-37)31(41)21(3)29(44-22(4)39)26-27(35(26,6)7)30(47-34(43)25-14-11-15-38-18-25)28(19)46-33(42)24-12-9-8-10-13-24/h8-16,18,20-21,26-30,32H,17H2,1-7H3/b19-16+/t20-,21+,26-,27+,28+,29+,30-,32-,36-,37-/m0/s1
• InChI Key: YLABXLIBUBLBLD-AHYUMWNFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₁NO₁₀
• Molecular Weight: 659.70 g/mol
• Exact Mass: 659.27304650 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: 4.50

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.22%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	98.20%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.69%	99.23%
CHEMBL2581	P07339	Cathepsin D	95.62%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	94.57%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.18%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.62%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.16%	81.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.98%	83.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.54%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.23%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.99%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.71%	94.00%
CHEMBL5028	O14672	ADAM10	83.89%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.02%	91.07%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.92%	97.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.46%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.23%	93.00%
CHEMBL4208	P20618	Proteasome component C5	80.17%	90.00%

Plants that contains it

• Euphorbia nivulia

Cross-Links

• PubChem: 6325071
• LOTUS: LTS0082777
• wikiData: Q105349998