(1R,2R,6S,7R,9R,10R,11R,13Z,15R,16S,19S,23R)-10,11,16-trihydroxy-2-[(1E,3E,5S)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dienyl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,18,21-trione

Details

• Internal ID: aa2e2513-ba20-4efd-8f2c-a769cc749599
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,2R,6S,7R,9R,10R,11R,13Z,15R,16S,19S,23R)-10,11,16-trihydroxy-2-[(1E,3E,5S)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dienyl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,18,21-trione
• SMILES (Canonical): CCCCC(=C)C(C(=CC=CC1C2CCC(O2)CC(=O)CC(C(=O)CC(C(C(=CC(=C)C(C(C3CC(C(O3)CC(=O)O1)C)O)O)C)C)O)C)C)O
• SMILES (Isomeric): CCCCC(=C)[C@@H](/C(=C/C=C/[C@@H]1[C@H]2CC[C@@H](O2)CC(=O)C[C@@H](C(=O)C[C@@H]([C@@H](/C(=C\C(=C)[C@H]([C@H]([C@H]3C[C@H]([C@@H](O3)CC(=O)O1)C)O)O)/C)C)O)C)/C)O
• InChI: InChI=1S/C41H62O10/c1-9-10-12-23(2)39(46)24(3)13-11-14-34-35-16-15-31(49-35)20-30(42)18-26(5)32(43)21-33(44)29(8)25(4)17-28(7)40(47)41(48)37-19-27(6)36(50-37)22-38(45)51-34/h11,13-14,17,26-27,29,31,33-37,39-41,44,46-48H,2,7,9-10,12,15-16,18-22H2,1,3-6,8H3/b14-11+,24-13+,25-17-/t26-,27+,29+,31+,33-,34+,35+,36-,37+,39-,40+,41-/m0/s1
• InChI Key: RNKCEFQNDOJBLW-XERQRDFISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₂O₁₀
• Molecular Weight: 714.90 g/mol
• Exact Mass: 714.43429817 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 4.70

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
CHEMBL2581	P07339	Cathepsin D	98.22%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.94%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	96.68%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.96%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.44%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	92.43%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.99%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.82%	94.80%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.67%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.36%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.15%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.15%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.85%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.59%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.58%	85.94%
CHEMBL2996	Q05655	Protein kinase C delta	85.24%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.89%	92.94%
CHEMBL1902	P62942	FK506-binding protein 1A	84.64%	97.05%
CHEMBL4072	P07858	Cathepsin B	84.14%	93.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.05%	94.45%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.43%	96.37%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.34%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	82.71%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.09%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.51%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.81%	95.50%
CHEMBL299	P17252	Protein kinase C alpha	80.31%	98.03%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.29%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102017397
• LOTUS: LTS0197203
• wikiData: Q104250745