7-Hydroxyaustrobailignan 5

Details

• Internal ID: 46ced876-2913-4170-be19-2e4aa10a2ac8
• Taxonomy: Lignans, neolignans and related compounds > Dibenzylbutane lignans
• IUPAC Name: 1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol
• SMILES (Canonical): CC(CC1=CC2=C(C=C1)OCO2)C(C)C(C3=CC4=C(C=C3)OCO4)O
• SMILES (Isomeric): CC(CC1=CC2=C(C=C1)OCO2)C(C)C(C3=CC4=C(C=C3)OCO4)O
• InChI: InChI=1S/C20H22O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3
• InChI Key: SDXLCXZRXWWAGW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₅
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.14672380 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 4.20

Synonyms

• oleiferin C
• CHEBI:175351
• SDXLCXZRXWWAGW-UHFFFAOYSA-N
• 1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol
• 2,3-dimethyl-1,4-bis-(3,4-methylenedioxyphenyl)butan-1-ol
• (1R,2S,3R)-1,4-Bis(benzo[d][1,3]dioxol-5-yl)-2,3-dimethylbutan-1-ol
• 1,3-Benzodioxole-5-butanol, .alpha.-1,3-benzodioxol-5-yl-.beta.,.gamma.-dimethyl-, (.alpha.R,.beta.S,.gamma.R)-
• 1,3-Benzodioxole-5-butanol, .alpha.-1,3-benzodioxol-5-yl-.beta.,.gamma.-dimethyl-, [.alpha.R-(.alpha.R*,.beta.S*,.gamma.R*)]-

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
CHEMBL2581	P07339	Cathepsin D	97.65%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.51%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.20%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.54%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	95.27%	94.80%
CHEMBL3492	P49721	Proteasome Macropain subunit	95.17%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.64%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.21%	91.11%
CHEMBL4208	P20618	Proteasome component C5	91.34%	90.00%
CHEMBL2039	P27338	Monoamine oxidase B	85.60%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	85.05%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.56%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.10%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.71%	95.89%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	80.56%	80.96%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.21%	99.17%

Plants that contains it

• Bicuiba oleifera
• Iryanthera lancifolia
• Magnolia ovata
• Myristica fragrans

Cross-Links

• PubChem: 14018332
• LOTUS: LTS0157048
• wikiData: Q105250916