Olivin

Details

• Internal ID: 5a97de10-d7ed-4c22-8d19-0b322b5644ed
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (2S,3R)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2,6,8,9-tetrahydroxy-3,4-dihydro-2H-anthracen-1-one
• SMILES (Canonical): CC(C(C(=O)C(C1CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1O)O)O)O)OC)O)O
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)[C@H]([C@@H]1CC2=CC3=CC(=CC(=C3C(=C2C(=O)[C@H]1O)O)O)O)OC)O)O
• InChI: InChI=1S/C20H22O9/c1-7(21)15(24)19(28)20(29-2)11-5-9-3-8-4-10(22)6-12(23)13(8)17(26)14(9)18(27)16(11)25/h3-4,6-7,11,15-16,20-26H,5H2,1-2H3/t7-,11-,15+,16+,20+/m1/s1
• InChI Key: PIHTXGRVQBTVRE-KFYAXVMHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₉
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.12638228 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: 0.90

Synonyms

• (1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose
• SCHEMBL162233
• CHEBI:52512
• Q27123481
• (2S,3R)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2,6,8,9-tetrahydroxy-3,4-dihydro-2H-anthracen-1-one

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	98.75%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.08%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.98%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.43%	90.71%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	91.24%	92.68%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.70%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.35%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.24%	99.15%
CHEMBL217	P14416	Dopamine D2 receptor	88.69%	95.62%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.51%	96.12%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.44%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL2535	P11166	Glucose transporter	86.14%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.42%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.20%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.94%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.02%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.33%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.53%	94.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.74%	85.11%

Plants that contains it

• Olea europaea

Cross-Links

• PubChem: 12313721
• LOTUS: LTS0074308
• wikiData: Q27123481