Laureacetal B

Details

• Internal ID: d507ff0e-80db-400e-ad20-5f5ce44051b3
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes
• IUPAC Name: (1S,3R,5S,7S,8S)-10-bromo-7,11,11-trimethyl-3-prop-1-en-2-yl-4,6-dioxatricyclo[5.4.0.01,5]undec-9-en-8-ol
• SMILES (Canonical): CC(=C)C1CC23C(O1)OC2(C(C=C(C3(C)C)Br)O)C
• SMILES (Isomeric): CC(=C)[C@H]1C[C@@]23[C@@H](O1)O[C@@]2([C@H](C=C(C3(C)C)Br)O)C
• InChI: InChI=1S/C15H21BrO3/c1-8(2)9-7-15-12(18-9)19-14(15,5)11(17)6-10(16)13(15,3)4/h6,9,11-12,17H,1,7H2,2-5H3/t9-,11+,12+,14-,15+/m1/s1
• InChI Key: IFFQWLSMTXKDRZ-ONAWRNRTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁BrO₃
• Molecular Weight: 329.23 g/mol
• Exact Mass: 328.06741 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 69369-25-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9839	98.39%
Caco-2	+	0.5123	51.23%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4745	47.45%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7936	79.36%
P-glycoprotein inhibitior	-	0.9051	90.51%
P-glycoprotein substrate	-	0.7837	78.37%
CYP3A4 substrate	+	0.5581	55.81%
CYP2C9 substrate	-	0.8123	81.23%
CYP2D6 substrate	-	0.7550	75.50%
CYP3A4 inhibition	-	0.8564	85.64%
CYP2C9 inhibition	-	0.7697	76.97%
CYP2C19 inhibition	-	0.7482	74.82%
CYP2D6 inhibition	-	0.8974	89.74%
CYP1A2 inhibition	-	0.7524	75.24%
CYP2C8 inhibition	-	0.7853	78.53%
CYP inhibitory promiscuity	-	0.6959	69.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8178	81.78%
Carcinogenicity (trinary)	Danger	0.5008	50.08%
Eye corrosion	-	0.9745	97.45%
Eye irritation	-	0.8274	82.74%
Skin irritation	-	0.6406	64.06%
Skin corrosion	-	0.8799	87.99%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5313	53.13%
Micronuclear	-	0.6882	68.82%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7054	70.54%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5107	51.07%
Acute Oral Toxicity (c)	III	0.5537	55.37%
Estrogen receptor binding	+	0.5731	57.31%
Androgen receptor binding	+	0.5869	58.69%
Thyroid receptor binding	+	0.5466	54.66%
Glucocorticoid receptor binding	-	0.5720	57.20%
Aromatase binding	+	0.5280	52.80%
PPAR gamma	+	0.6425	64.25%
Honey bee toxicity	-	0.7701	77.01%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9770	97.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.48%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.14%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.24%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	88.16%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.99%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.89%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.05%	92.94%
CHEMBL2581	P07339	Cathepsin D	83.83%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.44%	100.00%

Plants that contains it

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

Cross-Links

• PubChem: 23425344
• NPASS: NPC249910
• LOTUS: LTS0011787
• wikiData: Q105112125