Laureacetal C

Details

• Internal ID: 5be625bc-a4b5-4390-8765-b0c2e3c72bcf
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes
• IUPAC Name: (1S,3R,5S,7R)-7,11,11-trimethyl-3-prop-1-en-2-yl-4,6-dioxatricyclo[5.4.0.01,5]undec-8-en-10-one
• SMILES (Canonical): CC(=C)C1CC23C(O1)OC2(C=CC(=O)C3(C)C)C
• SMILES (Isomeric): CC(=C)[C@H]1C[C@@]23[C@@H](O1)O[C@@]2(C=CC(=O)C3(C)C)C
• InChI: InChI=1S/C15H20O3/c1-9(2)10-8-15-12(17-10)18-14(15,5)7-6-11(16)13(15,3)4/h6-7,10,12H,1,8H2,2-5H3/t10-,12+,14-,15+/m1/s1
• InChI Key: DWTWJCANIKYQOF-BQPHKTIFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 84744-66-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.6192	61.92%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5915	59.15%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8994	89.94%
OATP1B3 inhibitior	+	0.9132	91.32%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7524	75.24%
P-glycoprotein inhibitior	-	0.8929	89.29%
P-glycoprotein substrate	-	0.8812	88.12%
CYP3A4 substrate	+	0.5571	55.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8589	85.89%
CYP3A4 inhibition	-	0.7924	79.24%
CYP2C9 inhibition	-	0.8963	89.63%
CYP2C19 inhibition	-	0.7793	77.93%
CYP2D6 inhibition	-	0.9345	93.45%
CYP1A2 inhibition	-	0.6770	67.70%
CYP2C8 inhibition	-	0.9293	92.93%
CYP inhibitory promiscuity	-	0.8057	80.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.4285	42.85%
Eye corrosion	-	0.9538	95.38%
Eye irritation	-	0.6899	68.99%
Skin irritation	-	0.5205	52.05%
Skin corrosion	-	0.8563	85.63%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4517	45.17%
Micronuclear	-	0.6141	61.41%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	+	0.5082	50.82%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5593	55.93%
Acute Oral Toxicity (c)	III	0.5458	54.58%
Estrogen receptor binding	+	0.5464	54.64%
Androgen receptor binding	+	0.6228	62.28%
Thyroid receptor binding	-	0.5274	52.74%
Glucocorticoid receptor binding	-	0.7113	71.13%
Aromatase binding	-	0.6237	62.37%
PPAR gamma	+	0.6131	61.31%
Honey bee toxicity	-	0.9010	90.10%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9675	96.75%

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	96.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.65%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.96%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.96%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	87.17%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	87.01%	91.49%
CHEMBL2581	P07339	Cathepsin D	86.13%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.66%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.53%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.90%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.33%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.07%	99.23%

Plants that contains it

• Eleutherococcus giraldii
• Lespedeza davidii
• Solanum aethiopicum
• Tectona grandis

Cross-Links

• PubChem: 23426796
• NPASS: NPC301632
• LOTUS: LTS0264404
• wikiData: Q104990751