Carissanol

Details

• Internal ID: 81a819a5-45b9-488a-afcb-7a00c1d6612f
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactols
• IUPAC Name: 3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolane-2,3-diol
• SMILES (Canonical): COC1=C(C=CC(=C1)CC2COC(C2(CC3=CC(=C(C=C3)O)OC)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)CC2COC(C2(CC3=CC(=C(C=C3)O)OC)O)O)O
• InChI: InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3
• InChI Key: LHQJDCXEZZAFKD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₇
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.15220310 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 1.90

Synonyms

• 87402-76-4
• 3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolane-2,3-diol
• 3,4-Bis(4-hydroxy-3-methoxybenzyl)tetrahydrofuran-2,3-diol
• NSC372204
• DTXSID50321232
• CHEBI:172607
• LHQJDCXEZZAFKD-UHFFFAOYSA-N
• NSC 372204
• NSC-372204
• 4,4',8,9-Tetrahydroxy-3,3'-dimethoxy-9,9'-epoxylignan
• 3,4-Bis(4-hydroxy-3-methoxybenzyl)tetrahydro-2,3-furandiol
• 3,4-Bis(4-hydroxy-3-methoxybenzyl)tetrahydro-2,3-furandiol #
• Tetrahydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2,3-furandiol, 9CI

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	99.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.09%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.53%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.23%	92.62%
CHEMBL2581	P07339	Cathepsin D	90.84%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.32%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.08%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.09%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.22%	85.14%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.05%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.13%	99.17%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	83.45%	85.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.91%	92.94%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.06%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.12%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.86%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.08%	97.14%

Plants that contains it

• Carissa carandas
• Carissa spinarum

Cross-Links

• PubChem: 340931
• LOTUS: LTS0085439
• wikiData: Q82079010