14-(2,3-Dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-35-carbaldehyde

Details

• Internal ID: b91b907b-7f8c-4ec8-a370-7e4e3b81c587
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues > Pectenotoxins and derivatives
• IUPAC Name: 14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-35-carbaldehyde
• SMILES (Canonical): CC1CCOC(C1O)(C2CC3C(O2)C=CC(=CC(CC4(CCC(O4)C56CCC(O5)(CC(O6)C7C(=O)CC(O7)(C(C8CCC9(O8)CCCC(O9)C(C(=O)O3)C)O)C)C=O)C)C)C)O
• SMILES (Isomeric): CC1CCOC(C1O)(C2CC3C(O2)C=CC(=CC(CC4(CCC(O4)C56CCC(O5)(CC(O6)C7C(=O)CC(O7)(C(C8CCC9(O8)CCCC(O9)C(C(=O)O3)C)O)C)C=O)C)C)C)O
• InChI: InChI=1S/C47H68O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3
• InChI Key: BFHAYPLBUQVNNJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₈O₁₅
• Molecular Weight: 873.00 g/mol
• Exact Mass: 872.45582146 g/mol
• Topological Polar Surface Area (TPSA): 195.00 Ų
• XlogP: 3.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.60%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.27%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.67%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.79%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.58%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.78%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.12%	86.33%
CHEMBL1902	P62942	FK506-binding protein 1A	90.64%	97.05%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	90.56%	96.39%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.03%	97.14%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	89.41%	87.67%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.39%	95.58%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.21%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.12%	92.88%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.91%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.56%	97.36%
CHEMBL2039	P27338	Monoamine oxidase B	85.37%	92.51%
CHEMBL2581	P07339	Cathepsin D	84.80%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.76%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.26%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.08%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.65%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.49%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.35%	96.90%
CHEMBL1937	Q92769	Histone deacetylase 2	81.80%	94.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.78%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.27%	97.09%

Plants that contains it

• Apium graveolens
• Cananga odorata
• Coriandrum sativum
• Croton cascarilloides
• Elaeocarpus japonicus
• Eriobotrya japonica
• Erythroxylum cambodianum
• Euphorbia hirta
• Euphorbia maculata
• Heptapleurum arboricola
• Hydrangea macrophylla
• Lasianthus fordii
• Laurus nobilis
• Leea thorelii
• Melaleuca quinquenervia
• Phlomis grandiflora
• Phlomis spinidens
• Prunus padus
• Sanicula lamelligera
• Solanum quitoense
• Stachys byzantina
• Tribulus parvispinus

Cross-Links

• PubChem: 74051868
• LOTUS: LTS0127892
• wikiData: Q27138189