(+)-6-Hydroxysporotricale, open form

Details

• Internal ID: aa1ac217-e4c0-4be0-ba6b-103deffa803d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (3R)-4,5-dihydroxy-3-[(14R)-14-hydroxy-10-oxopentadecyl]-7-methoxy-3H-2-benzofuran-1-one
• SMILES (Canonical): CC(CCCC(=O)CCCCCCCCCC1C2=C(C(=CC(=C2C(=O)O1)OC)O)O)O
• SMILES (Isomeric): C[C@H](CCCC(=O)CCCCCCCCC[C@@H]1C2=C(C(=CC(=C2C(=O)O1)OC)O)O)O
• InChI: InChI=1S/C24H36O7/c1-16(25)11-10-13-17(26)12-8-6-4-3-5-7-9-14-19-21-22(24(29)31-19)20(30-2)15-18(27)23(21)28/h15-16,19,25,27-28H,3-14H2,1-2H3/t16-,19-/m1/s1
• InChI Key: ZAVRTFLOAAMFDU-VQIMIIECSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₇
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.24610348 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 4.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.17%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.93%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.13%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.10%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.01%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.05%	93.99%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.67%	95.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.83%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.26%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.16%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.80%	89.00%
CHEMBL4581	P52732	Kinesin-like protein 1	85.79%	93.18%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.43%	82.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.40%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.90%	95.89%
CHEMBL2535	P11166	Glucose transporter	83.49%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.16%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.14%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.28%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587991
• LOTUS: LTS0078578
• wikiData: Q105370174