(1R,2S,5S,6R,7S,10R,11S,14S,15R,16S)-2,6,11,15-tetramethyl-5,14-dipropyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione

Details

• Internal ID: fcbe3d9b-bd4c-4780-9f56-2bf0e538b43e
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,2S,5S,6R,7S,10R,11S,14S,15R,16S)-2,6,11,15-tetramethyl-5,14-dipropyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
• SMILES (Canonical): CCCC1C(C2CCC(O2)C(C(=O)OC(C(C3CCC(O3)C(C(=O)O1)C)C)CCC)C)C
• SMILES (Isomeric): CCC[C@H]1[C@@H]([C@@H]2CC[C@@H](O2)[C@@H](C(=O)O[C@H]([C@@H]([C@@H]3CC[C@@H](O3)[C@@H](C(=O)O1)C)C)CCC)C)C
• InChI: InChI=1S/C26H44O6/c1-7-9-19-15(3)21-11-13-24(29-21)18(6)26(28)32-20(10-8-2)16(4)22-12-14-23(30-22)17(5)25(27)31-19/h15-24H,7-14H2,1-6H3/t15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m0/s1
• InChI Key: RYWMDDUILMBGEQ-UDLXJMDSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₄O₆
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.31378912 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 6.00

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.21%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.09%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.47%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.53%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	82.53%	94.45%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.33%	94.66%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11751362
• LOTUS: LTS0077182
• wikiData: Q105248182