(1R,3R,5R,6R,7S,9S,10R,13S)-3,5-dimethoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecane-6,7-diol

Details

• Internal ID: d0137901-e61d-4f44-b960-af942542378c
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1R,3R,5R,6R,7S,9S,10R,13S)-3,5-dimethoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecane-6,7-diol
• SMILES (Canonical): CC1CCC2C3(C1(CC4(C(C(OC4(C3)OC)OC)(C)O)O)C)O2
• SMILES (Isomeric): C[C@@H]1CC[C@H]2[C@@]3([C@]1(C[C@@]4([C@@]([C@@H](O[C@@]4(C3)OC)OC)(C)O)O)C)O2
• InChI: InChI=1S/C17H28O6/c1-10-6-7-11-15(22-11)9-17(21-5)16(19,8-13(10,15)2)14(3,18)12(20-4)23-17/h10-12,18-19H,6-9H2,1-5H3/t10-,11+,12-,13+,14+,15+,16+,17-/m1/s1
• InChI Key: TXXCMIRGHOXDGD-PZSZWBGDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₆
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.18858861 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 0.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.55%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.13%	97.25%
CHEMBL1871	P10275	Androgen Receptor	88.91%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.22%	91.11%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.20%	91.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.32%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.48%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.59%	92.94%

Plants that contains it

• Senecio nemorensis

Cross-Links

• PubChem: 163017884
• LOTUS: LTS0097488
• wikiData: Q105267114