Desoxyhemigossypol-6-methyl ether

Details

• Internal ID: f88e323e-f471-4036-a54d-e24b76e4664b
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 6-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-5-ol
• SMILES (Canonical): CC1=CC2=C3C(=C(C(=C2C(C)C)OC)O)COC3=C1
• SMILES (Isomeric): CC1=CC2=C3C(=C(C(=C2C(C)C)OC)O)COC3=C1
• InChI: InChI=1S/C16H18O3/c1-8(2)13-10-5-9(3)6-12-14(10)11(7-19-12)15(17)16(13)18-4/h5-6,8,17H,7H2,1-4H3
• InChI Key: ZMCDJIAUWJBTEN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₃
• Molecular Weight: 258.31 g/mol
• Exact Mass: 258.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.80

Synonyms

• NSC650938
• Desoxyhemigossypol 6-methyl ether
• 4-Methoxy-5-isopropyl-7-methyl-2H-naphtho[1,8-bc]furan-3-ol
• 5-Isopropyl-4-methoxy-7-methyl-2H-naphtho[1,8-bc]furan-3-ol
• isopropyl-methoxy-methyl-[?]ol
• CHEMBL1995570
• NSC-650938
• NCI60_017782

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	99.30%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.83%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.42%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.89%	99.15%
CHEMBL2581	P07339	Cathepsin D	89.49%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.16%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.22%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.79%	96.77%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.23%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.09%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.49%	93.56%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.06%	92.68%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.99%	94.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.37%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.36%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	81.31%	94.73%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.30%	80.96%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.98%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.49%	99.17%

Plants that contains it

• Gossypium barbadense

Cross-Links

• PubChem: 373913
• LOTUS: LTS0068684
• wikiData: Q105379338