Marianin B

Details

• Internal ID: a12ba88c-e655-43df-af64-07b873da8906
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[2-hydroxy-6-methyl-4-(3-methylbut-2-enoxy)phenyl]-3,3-dimethylpent-4-en-1-one
• InChI: InChI=1S/C19H26O3/c1-7-19(5,6)12-17(21)18-14(4)10-15(11-16(18)20)22-9-8-13(2)3/h7-8,10-11,20H,1,9,12H2,2-6H3
• InChI Key: XYMSBGDYSHOQMQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₃
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.83
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• CHEBI:68108
• CHEMBL1783111
• Q27136600

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8215	82.15%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8864	88.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9210	92.10%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6405	64.05%
P-glycoprotein inhibitior	-	0.7695	76.95%
P-glycoprotein substrate	-	0.8978	89.78%
CYP3A4 substrate	+	0.5448	54.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8097	80.97%
CYP3A4 inhibition	-	0.5660	56.60%
CYP2C9 inhibition	+	0.5633	56.33%
CYP2C19 inhibition	+	0.7478	74.78%
CYP2D6 inhibition	-	0.8756	87.56%
CYP1A2 inhibition	+	0.8754	87.54%
CYP2C8 inhibition	+	0.4809	48.09%
CYP inhibitory promiscuity	+	0.5438	54.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7763	77.63%
Carcinogenicity (trinary)	Non-required	0.5318	53.18%
Eye corrosion	-	0.9776	97.76%
Eye irritation	+	0.6585	65.85%
Skin irritation	-	0.7032	70.32%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4067	40.67%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5982	59.82%
skin sensitisation	+	0.6819	68.19%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.6414	64.14%
Acute Oral Toxicity (c)	III	0.6963	69.63%
Estrogen receptor binding	+	0.6085	60.85%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6649	66.49%
Glucocorticoid receptor binding	+	0.6237	62.37%
Aromatase binding	+	0.7467	74.67%
PPAR gamma	+	0.7358	73.58%
Honey bee toxicity	-	0.8009	80.09%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9958	99.58%

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	94.24%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.83%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.49%	99.17%
CHEMBL4208	P20618	Proteasome component C5	91.84%	90.00%
CHEMBL2581	P07339	Cathepsin D	89.22%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.54%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.27%	91.07%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.61%	93.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.51%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.43%	95.56%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.76%	97.53%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.40%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.40%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.88%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53262702
• LOTUS: LTS0033379
• wikiData: Q27136600