rac-Cubebin

Details

• Internal ID: bc3acc18-e76b-46d1-8b18-7ccbc4a0ba4a
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactols
• IUPAC Name: (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
• SMILES (Canonical): C1C(C(C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
• SMILES (Isomeric): C1[C@@H]([C@H](C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
• InChI: InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20?/m0/s1
• InChI Key: DIYWRNLYKJKHAM-VKWYCSODSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₆
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.12598835 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 3.40

Synonyms

• (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
• 1242843-00-0
• CHEMBL3752996
• SCHEMBL12857446
• AKOS000276832
• AKOS040736104

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.78%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.72%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.14%	96.77%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	94.79%	94.80%
CHEMBL2581	P07339	Cathepsin D	90.69%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.33%	92.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.97%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	85.83%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.06%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.83%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.62%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.49%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.30%	95.89%

Plants that contains it

• Aristolochia triangularis
• Bupleurum chinense
• Piper cubeba
• Zingiber officinale

Cross-Links

• PubChem: 14137603
• NPASS: NPC171550
• ChEMBL: CHEMBL3752996