Pectenotoxin 4

Details

• Internal ID: 6e50d524-2f9c-436c-8160-54f09e35e44e
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues > Pectenotoxins and derivatives
• IUPAC Name: (2R,5R,7R,8E,10E,12R,14S,19R,20S,27S,28S,29R,32R,33R,35R)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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-18,31-dione
• 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)CO)C)C)C)O
• SMILES (Isomeric): C[C@@H]1CCO[C@@]([C@@H]1O)([C@@H]2CC3[C@H](O2)/C=C/C(=C/[C@@H](C[C@]4(CC[C@@H](O4)C56CC[C@@](O5)(C[C@@H](O6)[C@@H]7C(=O)C[C@@](O7)([C@H]([C@@H]8CCC9(O8)CCC[C@H](O9)[C@H](C(=O)O3)C)O)C)CO)C)C)/C)O
• InChI: InChI=1S/C47H70O15/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/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3/b10-9+,26-20+/t27-,28+,29+,31-,32+,33-,34?,35+,36+,37-,38-,39+,40-,42+,43+,44+,45?,46?,47+/m0/s1
• InChI Key: KJWMGLBVDNMNQW-GIUXHGRCSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₀O₁₅
• Molecular Weight: 875.00 g/mol
• Exact Mass: 874.47147152 g/mol
• Topological Polar Surface Area (TPSA): 198.00 Ų
• XlogP: 2.80

Synonyms

• (2R,5R,7R,8E,10E,12R,14S,19R,20S,27S,28S,29R,32R,33R,35R)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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-18,31-dione
• NS00122867
• (2R,5R,7R,8E,10E,12R,14S,19R,20S,27S,28S,29R,32R,33R,35R)-14-[(2S,3R,4R)-2,3-Dihydroxy-4-methyloxan-2-yl]-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1~1,35~.1~2,5~.1~20,24~.1~24,27~.1~29,32~.0~12,16~]tritetraconta-8,10-diene-18,31-dione

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.11%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.18%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.96%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.75%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.25%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.45%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.32%	95.50%
CHEMBL2581	P07339	Cathepsin D	90.25%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.22%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.62%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.99%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.08%	100.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	86.75%	96.39%
CHEMBL1902	P62942	FK506-binding protein 1A	86.16%	97.05%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.43%	96.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.85%	87.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.26%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.85%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.75%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.86%	93.04%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.08%	96.90%
CHEMBL299	P17252	Protein kinase C alpha	81.39%	98.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.03%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6442167
• LOTUS: LTS0210934
• wikiData: Q81987753