[(1R,2R,3R,4S,5R,6R,7S,9R,10R,11S,14R,15R,16S,24S,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-3-yl] acetate

Details

• Internal ID: 67fa0bc1-9432-4fe9-a96d-af693cfcc2ef
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [(1R,2R,3R,4S,5R,6R,7S,9R,10R,11S,14R,15R,16S,24S,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-3-yl] acetate
• SMILES (Canonical): CC1CCCCCCCC23OC4C5C6C(O6)(C(C78C(C1C(O7)(OC8=O)C)C5(O2)C(C(C4(O3)C(=C)C)OC(=O)C)C)O)CO
• SMILES (Isomeric): C[C@H]1CCCCCCC[C@]23O[C@@H]4[C@H]5[C@H]6[C@](O6)([C@H]([C@]78[C@@H]([C@@H]1[C@](O7)(OC8=O)C)[C@@]5(O2)[C@@H]([C@H]([C@@]4(O3)C(=C)C)OC(=O)C)C)O)CO
• InChI: InChI=1S/C32H44O11/c1-15(2)30-22(37-18(5)34)17(4)31-20-23-28(14-33,38-23)25(35)32-21(31)19(27(6,41-32)40-26(32)36)16(3)12-10-8-7-9-11-13-29(42-30,43-31)39-24(20)30/h16-17,19-25,33,35H,1,7-14H2,2-6H3/t16-,17+,19+,20+,21-,22+,23-,24+,25+,27-,28-,29+,30-,31+,32-/m0/s1
• InChI Key: SKISMDCNTKLSHQ-ASFKHAACSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₄O₁₁
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.28836222 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 3.90

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	96.71%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.29%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.04%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.79%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.55%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.58%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	89.57%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	88.87%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.63%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.10%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.94%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.88%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.66%	96.77%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.52%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.29%	94.45%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	84.94%	95.27%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.65%	93.04%
CHEMBL299	P17252	Protein kinase C alpha	84.05%	98.03%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.47%	89.50%
CHEMBL5255	O00206	Toll-like receptor 4	83.05%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.40%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.21%	92.32%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.94%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.75%	97.14%
CHEMBL230	P35354	Cyclooxygenase-2	81.70%	89.63%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.05%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.00%	89.00%
CHEMBL3045	P05771	Protein kinase C beta	80.65%	97.63%
CHEMBL221	P23219	Cyclooxygenase-1	80.41%	90.17%

Plants that contains it

• Pimelea elongata

Cross-Links

• PubChem: 162864196
• LOTUS: LTS0125777
• wikiData: Q105254857