(9S)-4-(methoxymethyl)-13-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-triene

Details

• Internal ID: c60e1809-e067-4058-a0fa-577533991ad8
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (9S)-4-(methoxymethyl)-13-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-triene
• InChI: InChI=1S/C15H18O2/c1-8-10-3-12-9(6-16-2)7-17-15(12)5-14(10)13-4-11(8)13/h7,11,13-14H,3-6H2,1-2H3/t11?,13?,14-/m1/s1
• InChI Key: HMRQYESDBHCVBM-UXUKBGGZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 22.40 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 3.11
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7551	75.51%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4076	40.76%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9114	91.14%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5417	54.17%
P-glycoprotein inhibitior	-	0.8828	88.28%
P-glycoprotein substrate	-	0.7293	72.93%
CYP3A4 substrate	+	0.5664	56.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6560	65.60%
CYP3A4 inhibition	-	0.7073	70.73%
CYP2C9 inhibition	-	0.6780	67.80%
CYP2C19 inhibition	+	0.6359	63.59%
CYP2D6 inhibition	-	0.7994	79.94%
CYP1A2 inhibition	+	0.6665	66.65%
CYP2C8 inhibition	+	0.6257	62.57%
CYP inhibitory promiscuity	+	0.8239	82.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5982	59.82%
Eye corrosion	-	0.9704	97.04%
Eye irritation	-	0.8768	87.68%
Skin irritation	-	0.8000	80.00%
Skin corrosion	-	0.9670	96.70%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4807	48.07%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5335	53.35%
skin sensitisation	+	0.4727	47.27%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7742	77.42%
Acute Oral Toxicity (c)	III	0.5509	55.09%
Estrogen receptor binding	-	0.5514	55.14%
Androgen receptor binding	+	0.7708	77.08%
Thyroid receptor binding	-	0.6049	60.49%
Glucocorticoid receptor binding	+	0.7782	77.82%
Aromatase binding	-	0.6453	64.53%
PPAR gamma	+	0.7108	71.08%
Honey bee toxicity	-	0.6466	64.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9821	98.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	94.36%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.52%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.60%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	85.55%	97.79%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	84.99%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.70%	96.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.50%	86.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.37%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.34%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.03%	95.56%
CHEMBL2581	P07339	Cathepsin D	80.91%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.10%	92.62%

Plants that contains it

• Lindera aggregata

Cross-Links

• PubChem: 5318588
• NPASS: NPC199850