Deoxyanserinone B

Details

• Internal ID: 15ca6043-666f-498e-829b-c1ac308a06f4
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 3-(2-hydroxypropyl)-5-methoxy-2-methylphenol
• SMILES (Canonical): CC1=C(C=C(C=C1O)OC)CC(C)O
• SMILES (Isomeric): CC1=C(C=C(C=C1O)OC)CC(C)O
• InChI: InChI=1S/C11H16O3/c1-7(12)4-9-5-10(14-3)6-11(13)8(9)2/h5-7,12-13H,4H2,1-3H3
• InChI Key: VOVNVNDGBNLJJB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.8134	81.34%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8269	82.69%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8999	89.99%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9329	93.29%
P-glycoprotein inhibitior	-	0.9736	97.36%
P-glycoprotein substrate	-	0.9449	94.49%
CYP3A4 substrate	-	0.6670	66.70%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	+	0.4840	48.40%
CYP3A4 inhibition	-	0.8980	89.80%
CYP2C9 inhibition	-	0.9209	92.09%
CYP2C19 inhibition	-	0.5490	54.90%
CYP2D6 inhibition	-	0.7135	71.35%
CYP1A2 inhibition	-	0.5127	51.27%
CYP2C8 inhibition	-	0.8782	87.82%
CYP inhibitory promiscuity	-	0.7361	73.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6832	68.32%
Carcinogenicity (trinary)	Non-required	0.6598	65.98%
Eye corrosion	-	0.9018	90.18%
Eye irritation	+	0.6919	69.19%
Skin irritation	-	0.6184	61.84%
Skin corrosion	-	0.8705	87.05%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5950	59.50%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.6036	60.36%
skin sensitisation	+	0.4771	47.71%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6862	68.62%
Acute Oral Toxicity (c)	III	0.7103	71.03%
Estrogen receptor binding	-	0.9177	91.77%
Androgen receptor binding	-	0.5563	55.63%
Thyroid receptor binding	-	0.7008	70.08%
Glucocorticoid receptor binding	-	0.7784	77.84%
Aromatase binding	-	0.8901	89.01%
PPAR gamma	-	0.7325	73.25%
Honey bee toxicity	-	0.9146	91.46%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8676	86.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.10%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.58%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.52%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.85%	98.95%
CHEMBL4208	P20618	Proteasome component C5	91.21%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.58%	95.56%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.48%	92.68%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.84%	99.17%
CHEMBL2535	P11166	Glucose transporter	86.76%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	85.43%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.12%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.10%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.01%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21576222
• LOTUS: LTS0099406
• wikiData: Q77496533