4-Methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-ol

Details

• Internal ID: 3e595927-f56e-471f-ad48-41200e3d7ae8
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,para-diphenylether diarylheptanoids
• IUPAC Name: 4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-ol
• InChI: InChI=1S/C20H24O3/c1-22-19-13-9-16-4-2-3-5-17(21)10-6-15-7-11-18(12-8-15)23-20(19)14-16/h7-9,11-14,17,21H,2-6,10H2,1H3
• InChI Key: QLKCMOKBCQLACF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₃
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.17254462 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.51
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.9118	91.18%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8311	83.11%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9446	94.46%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9214	92.14%
P-glycoprotein inhibitior	+	0.5899	58.99%
P-glycoprotein substrate	-	0.8084	80.84%
CYP3A4 substrate	+	0.5305	53.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4395	43.95%
CYP3A4 inhibition	-	0.9343	93.43%
CYP2C9 inhibition	-	0.8606	86.06%
CYP2C19 inhibition	+	0.5410	54.10%
CYP2D6 inhibition	-	0.9086	90.86%
CYP1A2 inhibition	+	0.6410	64.10%
CYP2C8 inhibition	+	0.4790	47.90%
CYP inhibitory promiscuity	-	0.8639	86.39%
UGT catelyzed	-	0.9000	90.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5106	51.06%
Eye corrosion	-	0.9663	96.63%
Eye irritation	-	0.8744	87.44%
Skin irritation	-	0.6090	60.90%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9246	92.46%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8212	82.12%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7503	75.03%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7761	77.61%
Acute Oral Toxicity (c)	III	0.7185	71.85%
Estrogen receptor binding	+	0.8385	83.85%
Androgen receptor binding	+	0.7409	74.09%
Thyroid receptor binding	+	0.6876	68.76%
Glucocorticoid receptor binding	+	0.6091	60.91%
Aromatase binding	+	0.7714	77.14%
PPAR gamma	-	0.5079	50.79%
Honey bee toxicity	-	0.9040	90.40%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5951	59.51%
Fish aquatic toxicity	+	0.7268	72.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.81%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.50%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.45%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.06%	92.94%
CHEMBL2535	P11166	Glucose transporter	89.99%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.36%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.15%	92.62%
CHEMBL2581	P07339	Cathepsin D	88.25%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.23%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.74%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.54%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.26%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.42%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75112811
• LOTUS: LTS0135982
• wikiData: Q105223640