2-Acetoxyfuranodiene

Details

• Internal ID: a1ab5573-e4d9-40a4-bb1a-c21cca08348f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-yl] acetate
• InChI: InChI=1S/C17H22O3/c1-11-6-5-7-12(2)10-16-15(9-8-11)13(3)17(20-16)19-14(4)18/h7-8H,5-6,9-10H2,1-4H3/b11-8+,12-7+
• InChI Key: DDIISBOPYNGSCV-NFLJZBCPSA-N
• Popularity: 3 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: 3.80
• Atomic LogP (AlogP): 4.28
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• DDIISBOPYNGSCV-OHJCXFAUSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8547	85.47%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6200	62.00%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9534	95.34%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.6832	68.32%
P-glycoprotein inhibitior	-	0.6443	64.43%
P-glycoprotein substrate	-	0.9220	92.20%
CYP3A4 substrate	+	0.5139	51.39%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8154	81.54%
CYP3A4 inhibition	-	0.6643	66.43%
CYP2C9 inhibition	-	0.7801	78.01%
CYP2C19 inhibition	+	0.6582	65.82%
CYP2D6 inhibition	-	0.9234	92.34%
CYP1A2 inhibition	+	0.8970	89.70%
CYP2C8 inhibition	-	0.7236	72.36%
CYP inhibitory promiscuity	-	0.5565	55.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5802	58.02%
Eye corrosion	-	0.9667	96.67%
Eye irritation	-	0.5696	56.96%
Skin irritation	-	0.6886	68.86%
Skin corrosion	-	0.9551	95.51%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6827	68.27%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.6634	66.34%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5614	56.14%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6961	69.61%
Acute Oral Toxicity (c)	IV	0.4001	40.01%
Estrogen receptor binding	-	0.6846	68.46%
Androgen receptor binding	-	0.5254	52.54%
Thyroid receptor binding	-	0.7223	72.23%
Glucocorticoid receptor binding	-	0.5658	56.58%
Aromatase binding	-	0.6082	60.82%
PPAR gamma	+	0.5997	59.97%
Honey bee toxicity	-	0.8324	83.24%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6311	63.11%
Fish aquatic toxicity	+	0.9961	99.61%

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	94.49%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.51%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.60%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.26%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.44%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.15%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.62%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.48%	97.21%

Plants that contains it

• Commiphora myrrha

Cross-Links

• PubChem: 91748044
• LOTUS: LTS0151691
• wikiData: Q104976399