Sophonorol C

Details

• Internal ID: 361ba025-60f4-4be8-b876-e551245de859
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 8-prenylated isoflavanones
• IUPAC Name: (3S)-3,5-dihydroxy-3-(5-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-4-one
• SMILES (Canonical): CC1(CCC2=C(O1)C=CC(=C2OC)C3(COC4=C(C3=O)C(=CC5=C4CCC(O5)(C)C)O)O)C
• SMILES (Isomeric): CC1(CCC2=C(O1)C=CC(=C2OC)[C@@]3(COC4=C(C3=O)C(=CC5=C4CCC(O5)(C)C)O)O)C
• InChI: InChI=1S/C26H30O7/c1-24(2)10-8-14-18(32-24)7-6-16(21(14)30-5)26(29)13-31-22-15-9-11-25(3,4)33-19(15)12-17(27)20(22)23(26)28/h6-7,12,27,29H,8-11,13H2,1-5H3/t26-/m1/s1
• InChI Key: VTNVBSWKRFKHFA-AREMUKBSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₇
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.19915329 g/mol
• Topological Polar Surface Area (TPSA): 94.40 Ų
• XlogP: 4.40

Synonyms

• Sophoronol C
• CHEMBL557703

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	99.69%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.32%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.84%	93.40%
CHEMBL2581	P07339	Cathepsin D	95.37%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.27%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.95%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.59%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.59%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.41%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.35%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.34%	85.14%
CHEMBL4208	P20618	Proteasome component C5	87.01%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.78%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	85.40%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.98%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.41%	100.00%
CHEMBL2535	P11166	Glucose transporter	83.34%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.52%	92.62%
CHEMBL1937	Q92769	Histone deacetylase 2	80.98%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.74%	99.15%

Plants that contains it

• Sophora mollis

Cross-Links

• PubChem: 44233680
• NPASS: NPC146636
• ChEMBL: CHEMBL557703
• LOTUS: LTS0090182
• wikiData: Q105292895