Calopiptin

Details

• Internal ID: 7645af1c-7a41-401f-a45a-cea6e7dc1834
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
• IUPAC Name: 5-[(2S,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole
• SMILES (Canonical): CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C
• InChI: InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13-,20+,21-/m0/s1
• InChI Key: HSMDOSKNXLVXIP-IRTBSJMASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₅
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.16237386 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 4.30

Synonyms

• calopiptin
• 5-[(2S,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole
• 5-[(2S)-5alpha-(3,4-Dimethoxyphenyl)tetrahydro-3beta,4alpha-dimethylfuran-2alpha-yl]-1,3-benzodioxole
• CHEMBL469499

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.65%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.15%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.64%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.76%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.87%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.67%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.37%	97.14%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	86.24%	96.86%
CHEMBL3438	Q05513	Protein kinase C zeta	85.46%	88.48%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	85.43%	82.67%
CHEMBL4208	P20618	Proteasome component C5	84.04%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.73%	89.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.54%	93.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.47%	92.62%
CHEMBL2535	P11166	Glucose transporter	83.34%	98.75%
CHEMBL2581	P07339	Cathepsin D	82.54%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.54%	92.94%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.45%	94.03%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.89%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.55%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.02%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.12%	94.45%

Plants that contains it

• Aristolochia chilensis
• Aristolochia holostylis
• Magnolia denudata
• Piper schmidtii
• Piper wightii
• Pycnanthus angolensis
• Saururus cernuus

Cross-Links

• PubChem: 12302265
• LOTUS: LTS0081487
• wikiData: Q104396372