(3R,5R,7R,8S)-3-methoxy-7,8,10-trimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-11-ol

Details

• Internal ID: 1abd03e2-0211-49a8-82ae-9f652183108e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R,5R,7R,8S)-3-methoxy-7,8,10-trimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-11-ol
• InChI: InChI=1S/C15H20O4/c1-7-9(3)18-12-6-13(17-4)19-11-5-10(16)8(2)14(7)15(11)12/h5,7,9,12-13,16H,6H2,1-4H3/t7-,9-,12-,13-/m1/s1
• InChI Key: CDNXSAOFADQYKT-NHULRPGXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 4
• 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	+	0.9707	97.07%
Caco-2	+	0.6511	65.11%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5605	56.05%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9065	90.65%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8807	88.07%
P-glycoprotein inhibitior	-	0.8871	88.71%
P-glycoprotein substrate	-	0.7675	76.75%
CYP3A4 substrate	+	0.5416	54.16%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.6645	66.45%
CYP3A4 inhibition	-	0.9415	94.15%
CYP2C9 inhibition	-	0.9490	94.90%
CYP2C19 inhibition	-	0.8860	88.60%
CYP2D6 inhibition	-	0.8827	88.27%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.7103	71.03%
CYP inhibitory promiscuity	-	0.8066	80.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.5565	55.65%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.8878	88.78%
Skin irritation	-	0.7262	72.62%
Skin corrosion	-	0.9675	96.75%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4600	46.00%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8721	87.21%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8491	84.91%
Acute Oral Toxicity (c)	III	0.5159	51.59%
Estrogen receptor binding	+	0.5919	59.19%
Androgen receptor binding	+	0.6907	69.07%
Thyroid receptor binding	+	0.6259	62.59%
Glucocorticoid receptor binding	+	0.6084	60.84%
Aromatase binding	-	0.7261	72.61%
PPAR gamma	+	0.6821	68.21%
Honey bee toxicity	-	0.9154	91.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.7874	78.74%

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	96.55%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.93%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.52%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.18%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.76%	99.17%
CHEMBL4208	P20618	Proteasome component C5	84.89%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.56%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.93%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.56%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.31%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.84%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.30%	82.38%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.12%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54672227
• LOTUS: LTS0244519
• wikiData: Q104954666