(1S,3R,4S,6S,8R,10R,12S,16R,18S,20R,22S,24Z,27R,29S,33R,35S,37R,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-39-[2-(hydroxymethyl)prop-2-enyl]-4,8,10,46-tetramethyl-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-14-one

Details

• Internal ID: 97949e05-9d7d-44ce-94ce-e378c0950d06
• Taxonomy: Phenylpropanoids and polyketides > Brevetoxins and derivatives
• IUPAC Name: (1S,3R,4S,6S,8R,10R,12S,16R,18S,20R,22S,24Z,27R,29S,33R,35S,37R,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-39-[2-(hydroxymethyl)prop-2-enyl]-4,8,10,46-tetramethyl-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-14-one
• SMILES (Canonical): CC1CC2C(CC(=O)O2)OC3CC4C(CC(C5C(O4)CC=CCC6C(O5)CC=CC7C(O6)CCCC8C(O7)(CC9C(O8)CC2C(O9)C(CC(O2)CC(=C)CO)O)C)C)OC3(C1)C
• SMILES (Isomeric): C[C@@H]1C[C@H]2[C@@H](CC(=O)O2)O[C@H]3C[C@@H]4[C@H](C[C@@H]([C@@H]5[C@@H](O4)C/C=C\C[C@@H]6[C@@H](O5)C/C=C\[C@@H]7[C@@H](O6)CCC[C@@H]8[C@@](O7)(C[C@@H]9[C@@H](O8)C[C@@H]2[C@@H](O9)[C@H](C[C@H](O2)CC(=C)CO)O)C)C)O[C@@]3(C1)C
• InChI: InChI=1S/C49H72O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,26,28-44,46-47,50-51H,2,9-13,15-25H2,1,3-5H3/b7-6-,14-8-/t26-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,46-,47+,48-,49+/m1/s1
• InChI Key: IEFXZGKZRQKMII-HQUFVKSZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₂O₁₃
• Molecular Weight: 869.10 g/mol
• Exact Mass: 868.49729235 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 5.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.98%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.66%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.01%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.33%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.22%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.80%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.78%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.35%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.56%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.89%	93.40%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.34%	96.37%
CHEMBL340	P08684	Cytochrome P450 3A4	85.33%	91.19%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.26%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.38%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.64%	96.61%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.43%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.94%	99.23%
CHEMBL1871	P10275	Androgen Receptor	80.09%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14601987
• LOTUS: LTS0081997
• wikiData: Q105111744