(3,6,10-Trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl) acetate

Details

• Internal ID: a36c37f5-14e1-41b0-9e37-31d241dbcdef
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl) acetate
• SMILES (Canonical): CC1=CCC2=C(CC(=CC(C1)OC(=O)C)C)OC=C2C
• SMILES (Isomeric): CC1=CCC2=C(CC(=CC(C1)OC(=O)C)C)OC=C2C
• InChI: InChI=1S/C17H22O3/c1-11-5-6-16-13(3)10-19-17(16)9-12(2)8-15(7-11)20-14(4)18/h5,8,10,15H,6-7,9H2,1-4H3
• InChI Key: VIAGREYUICSQGX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.90
• H-Bond Acceptor: 3
• 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	+	1.0000	100.00%
Caco-2	+	0.8687	86.87%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5365	53.65%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9442	94.42%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6001	60.01%
P-glycoprotein inhibitior	-	0.8751	87.51%
P-glycoprotein substrate	-	0.9016	90.16%
CYP3A4 substrate	+	0.5754	57.54%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8154	81.54%
CYP3A4 inhibition	-	0.7964	79.64%
CYP2C9 inhibition	-	0.7729	77.29%
CYP2C19 inhibition	-	0.5214	52.14%
CYP2D6 inhibition	-	0.9217	92.17%
CYP1A2 inhibition	+	0.6194	61.94%
CYP2C8 inhibition	-	0.7312	73.12%
CYP inhibitory promiscuity	-	0.6172	61.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5750	57.50%
Eye corrosion	-	0.9465	94.65%
Eye irritation	-	0.7456	74.56%
Skin irritation	-	0.7296	72.96%
Skin corrosion	-	0.9765	97.65%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3879	38.79%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.7034	70.34%
skin sensitisation	+	0.4898	48.98%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6538	65.38%
Acute Oral Toxicity (c)	III	0.5436	54.36%
Estrogen receptor binding	-	0.5790	57.90%
Androgen receptor binding	-	0.4843	48.43%
Thyroid receptor binding	-	0.6695	66.95%
Glucocorticoid receptor binding	-	0.4860	48.60%
Aromatase binding	-	0.6211	62.11%
PPAR gamma	-	0.5150	51.50%
Honey bee toxicity	-	0.8242	82.42%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6456	64.56%
Fish aquatic toxicity	+	0.9944	99.44%

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	94.76%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.89%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.03%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.22%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.06%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.12%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.12%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.94%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.93%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.90%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.32%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.10%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.01%	99.23%

Plants that contains it

• Commiphora kataf
• Commiphora myrrha

Cross-Links

• PubChem: 162880780
• LOTUS: LTS0126769
• wikiData: Q105286712