1-Hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

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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	f2e18722-a4e3-4b38-b3ec-3d13a83c5556
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones
IUPAC Name	1-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
SMILES (Canonical)	COC1=C(C=C2C(=C1)C3C(=O)C4=C(C5=C(C=C4)OC(C5)C(=C)CO)OC3(CO2)O)OC
SMILES (Isomeric)	COC1=C(C=C2C(=C1)C3C(=O)C4=C(C5=C(C=C4)OC(C5)C(=C)CO)OC3(CO2)O)OC
InChI	InChI=1S/C23H22O8/c1-11(9-24)16-7-14-15(30-16)5-4-12-21(25)20-13-6-18(27-2)19(28-3)8-17(13)29-10-23(20,26)31-22(12)14/h4-6,8,16,20,24,26H,1,7,9-10H2,2-3H3
InChI Key	LEBAJWSMKUWLHA-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₃H₂₂O₈
Molecular Weight	426.40 g/mol
Exact Mass	426.13146766 g/mol
Topological Polar Surface Area (TPSA)	104.00 Å²
XlogP	2.10

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	98.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.42%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.39%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.39%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.11%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.98%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.89%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.34%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.34%	89.00%
CHEMBL2535	P11166	Glucose transporter	88.08%	98.75%
CHEMBL4208	P20618	Proteasome component C5	87.70%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.08%	94.80%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.42%	89.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.17%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.66%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.24%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.61%	96.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	84.22%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.48%	92.94%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.05%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.22%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.76%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.37%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	80.10%	83.82%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.01%	92.38%

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.

Amorpha fruticosa

Brachylaena discolor var. transvaalensis

Heterocoma ekmaniana

Proteopsis argentea