[(3S,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aS,9aS)-4-acetyloxy-5,9a-dimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R)-2-hydroxy-3-methylbutanoate

Details

• Internal ID: 181e3364-d0a0-4e19-94c8-4761d3a94b0b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aS,9aS)-4-acetyloxy-5,9a-dimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R)-2-hydroxy-3-methylbutanoate
• SMILES (Canonical): CC(C)C(C(=O)OC1C(C(C(=C)C2(C1(C(CC2=O)C3=COC=C3)C)O)C4(C5CC(=O)OCC5(OC(=O)CC4OC(=O)C)C)C)OC=O)O
• SMILES (Isomeric): CC(C)[C@H](C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@@]2([C@@]1([C@@H](CC2=O)C3=COC=C3)C)O)[C@@]4([C@@H]5CC(=O)OC[C@]5(OC(=O)C[C@@H]4OC(=O)C)C)C)OC=O)O
• InChI: InChI=1S/C34H42O14/c1-16(2)27(40)30(41)47-29-28(45-15-35)26(17(3)34(42)22(37)10-20(33(29,34)7)19-8-9-43-13-19)32(6)21-11-24(38)44-14-31(21,5)48-25(39)12-23(32)46-18(4)36/h8-9,13,15-16,20-21,23,26-29,40,42H,3,10-12,14H2,1-2,4-7H3/t20-,21+,23-,26+,27+,28+,29-,31+,32+,33+,34+/m0/s1
• InChI Key: HELNZVBYWRVMNN-DXRWOZFTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₂O₁₄
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.25745601 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 1.60

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.53%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.69%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL3524	P56524	Histone deacetylase 4	95.23%	92.97%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.62%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.51%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.02%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.13%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.89%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.62%	91.24%
CHEMBL221	P23219	Cyclooxygenase-1	88.37%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.87%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.40%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.82%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.73%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.41%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.04%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.04%	98.75%
CHEMBL2996	Q05655	Protein kinase C delta	81.07%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	80.82%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.64%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.43%	82.69%

Plants that contains it

• Leplaea cedrata

Cross-Links

• PubChem: 163188908
• LOTUS: LTS0099412
• wikiData: Q105026888