Praecansone B

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	525eb6f3-34f1-46a0-8baf-dc841e377e16
Taxonomy	Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name	(Z)-1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-hydroxy-3-phenylprop-2-en-1-one
SMILES (Canonical)	CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)C=C(C3=CC=CC=C3)O)OC)C
SMILES (Isomeric)	CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C(/C3=CC=CC=C3)\O)OC)C
InChI	InChI=1S/C22H22O5/c1-22(2)11-10-15-18(27-22)13-19(25-3)20(21(15)26-4)17(24)12-16(23)14-8-6-5-7-9-14/h5-13,23H,1-4H3/b16-12-
InChI Key	TUJSKSRZFNAELN-VBKFSLOCSA-N
Popularity	6 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₂H₂₂O₅
Molecular Weight	366.40 g/mol
Exact Mass	366.14672380 g/mol
Topological Polar Surface Area (TPSA)	65.00 Å²
XlogP	4.50
Atomic LogP (AlogP)	4.67
H-Bond Acceptor	5
H-Bond Donor	1
Rotatable Bonds	5

Synonyms

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CHEMBL509929

LMPK12120390

(Z)-1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-hydroxy-3-phenylprop-2-en-1-one

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 (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.8494	84.94%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7672	76.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9109	91.09%
OATP1B3 inhibitior	+	0.9868	98.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9340	93.40%
P-glycoprotein inhibitior	+	0.8350	83.50%
P-glycoprotein substrate	-	0.8281	82.81%
CYP3A4 substrate	+	0.5576	55.76%
CYP2C9 substrate	-	0.7991	79.91%
CYP2D6 substrate	-	0.8556	85.56%
CYP3A4 inhibition	+	0.6237	62.37%
CYP2C9 inhibition	-	0.6865	68.65%
CYP2C19 inhibition	+	0.8657	86.57%
CYP2D6 inhibition	-	0.7955	79.55%
CYP1A2 inhibition	+	0.8477	84.77%
CYP2C8 inhibition	+	0.7180	71.80%
CYP inhibitory promiscuity	+	0.7513	75.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5076	50.76%
Eye corrosion	-	0.9852	98.52%
Eye irritation	+	0.7708	77.08%
Skin irritation	-	0.7489	74.89%
Skin corrosion	-	0.9761	97.61%
Ames mutagenesis	+	0.5330	53.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.3668	36.68%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5767	57.67%
skin sensitisation	-	0.8408	84.08%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6326	63.26%
Acute Oral Toxicity (c)	III	0.5470	54.70%
Estrogen receptor binding	+	0.9247	92.47%
Androgen receptor binding	+	0.6929	69.29%
Thyroid receptor binding	+	0.7926	79.26%
Glucocorticoid receptor binding	+	0.8101	81.01%
Aromatase binding	+	0.6192	61.92%
PPAR gamma	+	0.8823	88.23%
Honey bee toxicity	-	0.8792	87.92%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5245	52.45%
Fish aquatic toxicity	+	0.9781	97.81%

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	96.64%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.35%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	93.84%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.65%	95.56%
CHEMBL2535	P11166	Glucose transporter	91.45%	98.75%
CHEMBL4208	P20618	Proteasome component C5	89.08%	90.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	88.79%	89.44%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.69%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.99%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.84%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.21%	97.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.88%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.43%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.76%	91.19%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.34%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.24%	99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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