Toddalosin

Details

• Internal ID: 93141a3a-770b-458e-a1a8-41a0b2c58697
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 8-[(1S,6R)-6-[(R)-(5,7-dimethoxy-2-oxochromen-8-yl)-hydroxymethyl]-3,5,5-trimethylcyclohex-2-en-1-yl]-5,7-dimethoxychromen-2-one
• SMILES (Canonical): CC1=CC(C(C(C1)(C)C)C(C2=C(C=C(C3=C2OC(=O)C=C3)OC)OC)O)C4=C(C=C(C5=C4OC(=O)C=C5)OC)OC
• SMILES (Isomeric): CC1=C[C@@H]([C@H](C(C1)(C)C)[C@H](C2=C(C=C(C3=C2OC(=O)C=C3)OC)OC)O)C4=C(C=C(C5=C4OC(=O)C=C5)OC)OC
• InChI: InChI=1S/C32H34O9/c1-16-12-19(26-22(38-6)13-20(36-4)17-8-10-24(33)40-30(17)26)28(32(2,3)15-16)29(35)27-23(39-7)14-21(37-5)18-9-11-25(34)41-31(18)27/h8-14,19,28-29,35H,15H2,1-7H3/t19-,28+,29+/m1/s1
• InChI Key: VCSIERORKAMAIV-FWEOMDSASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₄O₉
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.22028266 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 4.90

Synonyms

• 137182-37-7
• 8-[(1S,6R)-6-[(R)-(5,7-dimethoxy-2-oxochromen-8-yl)-hydroxymethyl]-3,5,5-trimethylcyclohex-2-en-1-yl]-5,7-dimethoxychromen-2-one
• AKOS032961573

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	98.32%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.18%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.10%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.59%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.34%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.86%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.01%	99.23%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.54%	89.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.49%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.33%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.35%	95.89%
CHEMBL4208	P20618	Proteasome component C5	84.96%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.90%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.91%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.62%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.51%	93.99%
CHEMBL2535	P11166	Glucose transporter	81.36%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.79%	97.09%

Plants that contains it

• Toddalia asiatica

Cross-Links

• PubChem: 15071281
• LOTUS: LTS0085106
• wikiData: Q105283925