Methyl 8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate

Details

• Internal ID: 74b23282-4dc5-4dd5-95f4-9aebafdb9954
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: methyl 8-(2-methoxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate
• InChI: InChI=1S/C22H34O4/c1-16-9-12-18(21(2,3)25-6)13-11-17(20(23)24-5)8-7-15-22(4)19(26-22)14-10-16/h8-9,12,19H,7,10-11,13-15H2,1-6H3
• InChI Key: QBAHATLPNPAHMV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₄
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.24570956 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.90
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9826	98.26%
Caco-2	+	0.7423	74.23%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5807	58.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9225	92.25%
OATP1B3 inhibitior	+	0.9585	95.85%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9565	95.65%
P-glycoprotein inhibitior	-	0.4464	44.64%
P-glycoprotein substrate	-	0.7064	70.64%
CYP3A4 substrate	+	0.6726	67.26%
CYP2C9 substrate	+	0.5775	57.75%
CYP2D6 substrate	-	0.8723	87.23%
CYP3A4 inhibition	-	0.7081	70.81%
CYP2C9 inhibition	-	0.5173	51.73%
CYP2C19 inhibition	-	0.5218	52.18%
CYP2D6 inhibition	-	0.9318	93.18%
CYP1A2 inhibition	+	0.5237	52.37%
CYP2C8 inhibition	+	0.6156	61.56%
CYP inhibitory promiscuity	-	0.8927	89.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.6564	65.64%
Eye corrosion	-	0.9583	95.83%
Eye irritation	-	0.8403	84.03%
Skin irritation	-	0.6342	63.42%
Skin corrosion	-	0.9784	97.84%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8290	82.90%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	+	0.5504	55.04%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5947	59.47%
Estrogen receptor binding	+	0.7160	71.60%
Androgen receptor binding	+	0.5756	57.56%
Thyroid receptor binding	+	0.7311	73.11%
Glucocorticoid receptor binding	+	0.7500	75.00%
Aromatase binding	+	0.5297	52.97%
PPAR gamma	+	0.6751	67.51%
Honey bee toxicity	-	0.8488	84.88%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9542	95.42%

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	96.54%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.94%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.18%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.65%	90.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.71%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.48%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.95%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.51%	99.23%
CHEMBL5028	O14672	ADAM10	85.34%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.86%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.61%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.99%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.95%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75166384
• LOTUS: LTS0209370
• wikiData: Q105217704