10a-[(3-Bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl]-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	fc578914-b51c-4c6d-96d1-3897dc107016
Taxonomy	Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name	10a-[(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl]-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
SMILES (Canonical)	CC1(C(CCC(=C)C1CC23C(=O)C4=C(C(=CC(=C4)O)O)C(=O)C2(CC(C(O3)(C)C)Cl)Cl)Br)C
SMILES (Isomeric)	CC1(C(CCC(=C)C1CC23C(=O)C4=C(C(=CC(=C4)O)O)C(=O)C2(CC(C(O3)(C)C)Cl)Cl)Br)C
InChI	InChI=1S/C25H29BrCl2O5/c1-12-6-7-17(26)22(2,3)15(12)10-25-20(31)14-8-13(29)9-16(30)19(14)21(32)24(25,28)11-18(27)23(4,5)33-25/h8-9,15,17-18,29-30H,1,6-7,10-11H2,2-5H3
InChI Key	PVEFIGXLPBGZAX-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₅H₂₉BrCl₂O₅
Molecular Weight	560.30 g/mol
Exact Mass	558.05754 g/mol
Topological Polar Surface Area (TPSA)	83.80 Å²
XlogP	6.00

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	99.58%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.66%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.68%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.72%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.41%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.55%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.37%	92.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.05%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.01%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.94%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.61%	95.89%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.35%	96.12%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.81%	96.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.32%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	86.43%	94.75%
CHEMBL4208	P20618	Proteasome component C5	86.21%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.79%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.55%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.53%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.44%	99.17%
CHEMBL4581	P52732	Kinesin-like protein 1	83.80%	93.18%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.68%	95.78%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.02%	93.99%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.59%	85.11%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.52%	90.24%

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.

Calea rotundifolia

Liatris laevigata

Rhodanthe chlorocephala subsp. rosea

Tithonia rotundifolia