(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1S,4R,7R,10S)-10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodec-5-en-4-yl]propan-2-yloxy]oxane-3,4,5-triol

Details

• Internal ID: 465750b2-8a98-4e9f-95f0-79330e44c759
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1S,4R,7R,10S)-10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodec-5-en-4-yl]propan-2-yloxy]oxane-3,4,5-triol
• SMILES (Canonical): CC12CCC(C3(C1=CC(CC3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)CO2)O
• SMILES (Isomeric): C[C@@]12CC[C@@H]([C@@]3(C1=C[C@@H](CC3)C(C)(C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CO2)O
• InChI: InChI=1S/C21H34O8/c1-19(2,29-18-17(26)16(25)15(24)12(9-22)28-18)11-4-7-21-10-27-20(3,13(21)8-11)6-5-14(21)23/h8,11-12,14-18,22-26H,4-7,9-10H2,1-3H3/t11-,12-,14+,15+,16+,17-,18+,20-,21-/m1/s1
• InChI Key: VSFUYBZPSCPTNE-OOJVLVIZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₈
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.22536804 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: -0.90

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	96.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.96%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.31%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.56%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.79%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.05%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.43%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.91%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.74%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	86.01%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.10%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.78%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.42%	97.36%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.20%	92.68%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.86%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.24%	86.92%

Plants that contains it

• Dictamnus dasycarpus

Cross-Links

• PubChem: 162932557
• LOTUS: LTS0068871
• wikiData: Q105292176