Massarilactone acetonide

Details

• Internal ID: e2020c48-2ab9-4364-a014-db59e100816d
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one
• InChI: InChI=1S/C14H18O5/c1-6-8-5-9-11(19-13(3,4)18-9)14(6)10(17-8)7(2)16-12(14)15/h6,8-11H,2,5H2,1,3-4H3/t6-,8+,9?,10-,11+,14-/m1/s1
• InChI Key: DCWNOEXTQMVXFZ-QWEKDDIYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₅
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.11542367 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.37
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.6426	64.26%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5338	53.38%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9020	90.20%
OATP1B3 inhibitior	+	0.9057	90.57%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8906	89.06%
P-glycoprotein inhibitior	-	0.8591	85.91%
P-glycoprotein substrate	-	0.7584	75.84%
CYP3A4 substrate	+	0.5553	55.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8364	83.64%
CYP3A4 inhibition	-	0.7582	75.82%
CYP2C9 inhibition	-	0.9376	93.76%
CYP2C19 inhibition	-	0.8166	81.66%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	-	0.7517	75.17%
CYP2C8 inhibition	-	0.9090	90.90%
CYP inhibitory promiscuity	-	0.8930	89.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8819	88.19%
Carcinogenicity (trinary)	Non-required	0.5077	50.77%
Eye corrosion	-	0.9554	95.54%
Eye irritation	-	0.7796	77.96%
Skin irritation	-	0.5845	58.45%
Skin corrosion	-	0.8468	84.68%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7305	73.05%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.4823	48.23%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.8600	86.00%
Acute Oral Toxicity (c)	III	0.4805	48.05%
Estrogen receptor binding	+	0.7702	77.02%
Androgen receptor binding	+	0.5985	59.85%
Thyroid receptor binding	+	0.7208	72.08%
Glucocorticoid receptor binding	-	0.5883	58.83%
Aromatase binding	-	0.5283	52.83%
PPAR gamma	-	0.5517	55.17%
Honey bee toxicity	-	0.6705	67.05%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9385	93.85%

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	91.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.73%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.44%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.41%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	85.20%	89.63%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.25%	86.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.14%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.12%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.83%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.79%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.74%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.54%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	82.30%	90.17%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.22%	98.46%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.16%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587692
• LOTUS: LTS0018089
• wikiData: Q77572061