Nitidulan

Details

• Internal ID: 1c8346eb-9591-4128-8c69-f97a8261d75a
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
• IUPAC Name: 6-[8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-1,3-benzodioxol-5-ol
• SMILES (Canonical): CC(=CCCC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=CC5=C(C=C4O)OCO5)C)C
• SMILES (Isomeric): CC(=CCCC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=CC5=C(C=C4O)OCO5)C)C
• InChI: InChI=1S/C26H28O5/c1-16(2)5-4-9-26(3)10-8-19-22(31-26)7-6-17-11-18(14-28-25(17)19)20-12-23-24(13-21(20)27)30-15-29-23/h5-8,10,12-13,18,27H,4,9,11,14-15H2,1-3H3
• InChI Key: CBOJKMZBEYAWFP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₅
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.19367399 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 6.00

Synonyms

• CHEMBL463485
• CBOJKMZBEYAWFP-UHFFFAOYSA-N
• LMPK12080022
• 1,3-Benzodioxol-5-ol, 6-[3,4-dihydro-8-methyl-8-(4-methyl-3-pentenyl)-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-
• 6-[8-Methyl-8-(4-methyl-3-pentenyl)-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]-1,3-benzodioxol-5-ol #

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	99.55%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.96%	94.45%
CHEMBL240	Q12809	HERG	98.71%	89.76%
CHEMBL2581	P07339	Cathepsin D	97.15%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.14%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.15%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.78%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.56%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.40%	100.00%
CHEMBL236	P41143	Delta opioid receptor	90.34%	99.35%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.24%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.98%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.88%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.50%	94.80%
CHEMBL226	P30542	Adenosine A1 receptor	88.04%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.88%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	87.78%	91.49%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.51%	100.00%
CHEMBL233	P35372	Mu opioid receptor	87.39%	97.93%
CHEMBL3401	O75469	Pregnane X receptor	87.34%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.38%	96.77%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.22%	83.57%
CHEMBL4208	P20618	Proteasome component C5	84.88%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.86%	90.71%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.95%	80.96%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.85%	85.14%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.44%	91.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.02%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.27%	95.56%
CHEMBL1914	P06276	Butyrylcholinesterase	81.07%	95.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.60%	96.39%

Plants that contains it

• Berchemia discolor
• Dalbergia nitidula

Cross-Links

• PubChem: 630783
• LOTUS: LTS0151090
• wikiData: Q104399157