Elmenol C

Details

• Internal ID: e4466890-0628-49ca-9431-f221707f669f
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 8-[(1R,3S)-3,4-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one
• SMILES (Canonical): CC1(CC2=C(C(=O)C1)C(=C(C=C2)O)C3C4=C(C(O3)OC)C(=CC=C4)OC)O
• SMILES (Isomeric): CC1(CC2=C(C(=O)C1)C(=C(C=C2)O)[C@H]3C4=C([C@H](O3)OC)C(=CC=C4)OC)O
• InChI: InChI=1S/C21H22O6/c1-21(24)9-11-7-8-13(22)18(16(11)14(23)10-21)19-12-5-4-6-15(25-2)17(12)20(26-3)27-19/h4-8,19-20,22,24H,9-10H2,1-3H3/t19-,20+,21?/m1/s1
• InChI Key: ICVWZBRYEUFULN-PDYHCXRVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₆
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.14163842 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 1.80

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	99.02%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.02%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.83%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.90%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.49%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.98%	93.99%
CHEMBL2581	P07339	Cathepsin D	90.95%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.76%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.71%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.50%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.67%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.53%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.29%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.49%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.17%	91.07%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.37%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.99%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.97%	92.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.79%	93.03%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.76%	94.03%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.43%	96.21%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.17%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132571517
• LOTUS: LTS0051388
• wikiData: Q105111195