(-)-Rosmadial

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	bab66efa-cea6-4dd0-98f9-45080c0cb70b
Taxonomy	Organoheterocyclic compounds > Benzofurans
IUPAC Name	7-hydroxy-2',2'-dimethyl-2-oxo-6-propan-2-ylspiro[1-benzofuran-3,6'-cyclohexane]-1',4-dicarbaldehyde
SMILES (Canonical)	CC(C)C1=C(C2=C(C(=C1)C=O)C3(CCCC(C3C=O)(C)C)C(=O)O2)O
SMILES (Isomeric)	CC(C)C1=C(C2=C(C(=C1)C=O)C3(CCCC(C3C=O)(C)C)C(=O)O2)O
InChI	InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-11,14,23H,5-7H2,1-4H3
InChI Key	JBWRHBJFAVSAMJ-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₄O₅
Molecular Weight	344.40 g/mol
Exact Mass	344.16237386 g/mol
Topological Polar Surface Area (TPSA)	80.70 Å²
XlogP	3.30

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.02%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.29%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.19%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.30%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.60%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.49%	97.25%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	90.88%	98.11%
CHEMBL3401	O75469	Pregnane X receptor	90.86%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.54%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.13%	93.40%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.07%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.88%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.96%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.74%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.87%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.22%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.68%	99.15%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.56%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.95%	97.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Myristica fragrans

Rosmarinus officinalis

Salvia africana-lutea