(1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

Details

• Internal ID: 37f48e51-ff23-4593-902e-6307d2571dd0
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
• SMILES (Canonical): CC1C(CCCC(OC(=O)CC2C3C=CC4CC(CC4C3C=C2C1=O)OC5C(C(C(C(O5)C)OC)OC)OC)C=CC(C)O)O
• SMILES (Isomeric): C[C@@H]1[C@H](CCC[C@@H](OC(=O)C[C@H]2[C@@H]3C=C[C@@H]4C[C@H](C[C@H]4[C@@H]3C=C2C1=O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)/C=C/[C@H](C)O)O
• InChI: InChI=1S/C35H52O10/c1-18(36)10-12-22-8-7-9-29(37)19(2)31(39)28-16-26-24(27(28)17-30(38)44-22)13-11-21-14-23(15-25(21)26)45-35-34(42-6)33(41-5)32(40-4)20(3)43-35/h10-13,16,18-27,29,32-37H,7-9,14-15,17H2,1-6H3/b12-10+/t18-,19+,20-,21+,22+,23+,24+,25+,26+,27-,29-,32-,33+,34+,35-/m0/s1
• InChI Key: FVJSVJSRXXMZNN-CYXWEGQGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₁₀
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.35604785 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 2.50

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.18%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.26%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	95.35%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.49%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.96%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.37%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.63%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.30%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.74%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	90.55%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.40%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.84%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.96%	93.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.21%	83.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.07%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.94%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.53%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.43%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.07%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.03%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.48%	89.34%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.21%	97.14%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.89%	95.58%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.19%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163004859
• LOTUS: LTS0059500
• wikiData: Q105002502