(4R,6R,9R,11E)-6,12-dimethyl-9-prop-1-en-2-yl-5,15-dioxatricyclo[12.2.1.04,6]heptadeca-1(16),11,14(17)-triene

Details

• Internal ID: e6ff6c6f-bc7b-4d69-9e0a-2399535c613e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4R,6R,9R,11E)-6,12-dimethyl-9-prop-1-en-2-yl-5,15-dioxatricyclo[12.2.1.04,6]heptadeca-1(16),11,14(17)-triene
• InChI: InChI=1S/C20H28O2/c1-14(2)17-7-5-15(3)11-18-12-16(13-21-18)6-8-19-20(4,22-19)10-9-17/h5,12-13,17,19H,1,6-11H2,2-4H3/b15-5+/t17-,19+,20+/m0/s1
• InChI Key: JXMYPXXVMMCMHX-HNQAUDKKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 25.70 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.23
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.8233	82.33%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Plasma membrane	0.3432	34.32%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9294	92.94%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.5145	51.45%
P-glycoprotein inhibitior	-	0.6532	65.32%
P-glycoprotein substrate	-	0.7088	70.88%
CYP3A4 substrate	+	0.6013	60.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7068	70.68%
CYP3A4 inhibition	-	0.6829	68.29%
CYP2C9 inhibition	-	0.5640	56.40%
CYP2C19 inhibition	+	0.6282	62.82%
CYP2D6 inhibition	-	0.9022	90.22%
CYP1A2 inhibition	+	0.8095	80.95%
CYP2C8 inhibition	-	0.6818	68.18%
CYP inhibitory promiscuity	-	0.7344	73.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5270	52.70%
Eye corrosion	-	0.9551	95.51%
Eye irritation	-	0.8812	88.12%
Skin irritation	-	0.6095	60.95%
Skin corrosion	-	0.9472	94.72%
Ames mutagenesis	-	0.7437	74.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.9262	92.62%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.5253	52.53%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6142	61.42%
Acute Oral Toxicity (c)	III	0.7274	72.74%
Estrogen receptor binding	+	0.5877	58.77%
Androgen receptor binding	+	0.6086	60.86%
Thyroid receptor binding	+	0.5265	52.65%
Glucocorticoid receptor binding	+	0.7348	73.48%
Aromatase binding	+	0.5288	52.88%
PPAR gamma	+	0.6965	69.65%
Honey bee toxicity	-	0.8553	85.53%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9683	96.83%

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	97.74%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.97%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.76%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.36%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.08%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.41%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.13%	89.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.54%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.13%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.11%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.86%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15460425
• LOTUS: LTS0020590
• wikiData: Q105136659