(9R,10S,12R)-4-(methoxymethyl)-9,13-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-triene

Details

• Internal ID: 3329b7b7-8743-4633-8ab2-b1f5a77d20bd
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (9R,10S,12R)-4-(methoxymethyl)-9,13-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-triene
• InChI: InChI=1S/C16H20O2/c1-9-11-4-14(11)16(2)6-15-12(5-13(9)16)10(7-17-3)8-18-15/h8,11,14H,4-7H2,1-3H3/t11-,14-,16-/m0/s1
• InChI Key: CSDLSTWDMOAXRY-PJODQICGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₂
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.146329876 g/mol
• Topological Polar Surface Area (TPSA): 22.40 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.50
• 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	+	0.9973	99.73%
Caco-2	+	0.8068	80.68%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4521	45.21%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.8863	88.63%
OATP1B3 inhibitior	+	0.9522	95.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5862	58.62%
P-glycoprotein inhibitior	-	0.8153	81.53%
P-glycoprotein substrate	-	0.7588	75.88%
CYP3A4 substrate	+	0.6269	62.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6872	68.72%
CYP3A4 inhibition	-	0.8301	83.01%
CYP2C9 inhibition	-	0.6399	63.99%
CYP2C19 inhibition	+	0.6263	62.63%
CYP2D6 inhibition	-	0.8493	84.93%
CYP1A2 inhibition	-	0.5293	52.93%
CYP2C8 inhibition	+	0.6746	67.46%
CYP inhibitory promiscuity	+	0.7592	75.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5667	56.67%
Eye corrosion	-	0.9788	97.88%
Eye irritation	-	0.7513	75.13%
Skin irritation	-	0.8182	81.82%
Skin corrosion	-	0.9658	96.58%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6752	67.52%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5034	50.34%
skin sensitisation	-	0.5844	58.44%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7376	73.76%
Acute Oral Toxicity (c)	III	0.5671	56.71%
Estrogen receptor binding	-	0.6084	60.84%
Androgen receptor binding	+	0.6851	68.51%
Thyroid receptor binding	-	0.5725	57.25%
Glucocorticoid receptor binding	+	0.6407	64.07%
Aromatase binding	-	0.5420	54.20%
PPAR gamma	+	0.7242	72.42%
Honey bee toxicity	-	0.6669	66.69%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9798	97.98%

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	97.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.54%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.23%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.74%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	89.39%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	86.44%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.35%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.59%	94.00%
CHEMBL2581	P07339	Cathepsin D	82.88%	98.95%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.80%	95.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.05%	95.56%

Plants that contains it

• Lindera aggregata

Cross-Links

• PubChem: 101820932
• LOTUS: LTS0173204
• wikiData: Q104969086