(-)-sanguinolignan B

Details

• Internal ID: 2612df42-cf53-4869-81d7-c1b922516abe
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans
• IUPAC Name: (3S,4S)-3-(1,3-benzodioxole-5-carbonyl)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]oxolan-2-one
• SMILES (Canonical): C1C(C(C(=O)O1)C(=O)C2=CC3=C(C=C2)OCO3)C(C4=CC5=C(C=C4)OCO5)O
• SMILES (Isomeric): C1[C@H]([C@H](C(=O)O1)C(=O)C2=CC3=C(C=C2)OCO3)[C@@H](C4=CC5=C(C=C4)OCO5)O
• InChI: InChI=1S/C20H16O8/c21-18(10-1-3-13-15(5-10)27-8-25-13)12-7-24-20(23)17(12)19(22)11-2-4-14-16(6-11)28-9-26-14/h1-6,12,17-18,21H,7-9H2/t12-,17+,18-/m1/s1
• InChI Key: VFLHIZSORMIUMV-OCBCSQNSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₈
• Molecular Weight: 384.30 g/mol
• Exact Mass: 384.08451746 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.20

Synonyms

• CHEBI:70486
• Sanguinolignan B
• CHEMBL1641900
• Q27138821
• (-)-(8S,7'S,8'S)-3,3',4,4'-bis(methylenedioxy)-7'-hydroxy-7-oxolignano-9,9'-lactone
• (3S,4S)-3-(2H-1,3-benzodioxole-5-carbonyl)-4-[(S)-(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]oxolan-2-one

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
CHEMBL4481	P35228	Nitric oxide synthase, inducible	98.70%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.56%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.01%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.66%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.99%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.36%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.49%	86.33%
CHEMBL4208	P20618	Proteasome component C5	88.14%	90.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	87.33%	80.96%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.18%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.09%	91.19%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.78%	93.40%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.53%	92.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.44%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.42%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.87%	95.56%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.58%	90.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.02%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.34%	90.71%

Plants that contains it

• Piper obliquum

Cross-Links

• PubChem: 50899863
• LOTUS: LTS0056992
• wikiData: Q27138821