Laurendecumallene A

Details

• Internal ID: d6ad5a23-941c-4d09-a02d-b8245d7cedac
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (2S,3aR,5R,6S,8R,9R,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,8,9,10,10a-decahydrofuro[3,2-b]oxonine-8,9-diol
• InChI: InChI=1S/C15H22Br2O4/c1-2-13-10(17)7-11(18)12(19)8-15-14(21-13)6-9(20-15)4-3-5-16/h4-5,9-15,18-19H,2,6-8H2,1H3/t3?,9-,10+,11-,12-,13-,14-,15-/m1/s1
• InChI Key: BYNNASQGMHJTHX-JFPGLQQHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂Br₂O₄
• Molecular Weight: 426.14 g/mol
• Exact Mass: 425.98643 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL398629

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9788	97.88%
Caco-2	-	0.5627	56.27%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4236	42.36%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9022	90.22%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9672	96.72%
P-glycoprotein inhibitior	-	0.9084	90.84%
P-glycoprotein substrate	-	0.8271	82.71%
CYP3A4 substrate	+	0.5166	51.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7363	73.63%
CYP3A4 inhibition	-	0.8647	86.47%
CYP2C9 inhibition	-	0.8013	80.13%
CYP2C19 inhibition	-	0.7243	72.43%
CYP2D6 inhibition	-	0.8975	89.75%
CYP1A2 inhibition	-	0.7250	72.50%
CYP2C8 inhibition	-	0.8844	88.44%
CYP inhibitory promiscuity	-	0.8208	82.08%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8671	86.71%
Carcinogenicity (trinary)	Danger	0.4820	48.20%
Eye corrosion	-	0.9779	97.79%
Eye irritation	-	0.9878	98.78%
Skin irritation	-	0.7078	70.78%
Skin corrosion	-	0.9137	91.37%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4801	48.01%
Micronuclear	-	0.6241	62.41%
Hepatotoxicity	+	0.5198	51.98%
skin sensitisation	-	0.7718	77.18%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5003	50.03%
Estrogen receptor binding	+	0.7243	72.43%
Androgen receptor binding	-	0.6654	66.54%
Thyroid receptor binding	+	0.5737	57.37%
Glucocorticoid receptor binding	+	0.6041	60.41%
Aromatase binding	+	0.5564	55.64%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7656	76.56%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9021	90.21%

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	98.24%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.52%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	92.82%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.30%	95.58%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.21%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.37%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.72%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.15%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.00%	94.45%
CHEMBL2581	P07339	Cathepsin D	80.45%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23643737
• LOTUS: LTS0004712
• wikiData: Q104949605