Bipolenin N

Details

• Internal ID: 095361f5-0c2b-4f85-a462-eb5cd26cf4c5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,2R,5R,7S,8S)-6,7,8-tris(hydroxymethyl)-5-methyl-2-propan-2-ylbicyclo[3.2.1]octan-6-ol
• InChI: InChI=1S/C15H28O4/c1-9(2)10-4-5-14(3)11(6-16)13(10)12(7-17)15(14,19)8-18/h9-13,16-19H,4-8H2,1-3H3/t10-,11+,12-,13+,14-,15?/m1/s1
• InChI Key: UOGRCKDUDVVJPM-WQFUOLRDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₄
• Molecular Weight: 272.38 g/mol
• Exact Mass: 272.19875937 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.63
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8397	83.97%
Caco-2	-	0.7059	70.59%
Blood Brain Barrier	+	0.6885	68.85%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5401	54.01%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.9013	90.13%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7108	71.08%
BSEP inhibitior	-	0.8309	83.09%
P-glycoprotein inhibitior	-	0.9217	92.17%
P-glycoprotein substrate	-	0.8589	85.89%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8051	80.51%
CYP3A4 inhibition	-	0.9317	93.17%
CYP2C9 inhibition	-	0.7834	78.34%
CYP2C19 inhibition	-	0.8571	85.71%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.8616	86.16%
CYP2C8 inhibition	-	0.9388	93.88%
CYP inhibitory promiscuity	-	0.9833	98.33%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7156	71.56%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.6460	64.60%
Skin irritation	-	0.6511	65.11%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.8637	86.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5962	59.62%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5416	54.16%
skin sensitisation	-	0.7936	79.36%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5673	56.73%
Acute Oral Toxicity (c)	III	0.5944	59.44%
Estrogen receptor binding	+	0.5583	55.83%
Androgen receptor binding	+	0.7559	75.59%
Thyroid receptor binding	-	0.5169	51.69%
Glucocorticoid receptor binding	-	0.5809	58.09%
Aromatase binding	-	0.5096	50.96%
PPAR gamma	-	0.7794	77.94%
Honey bee toxicity	-	0.9333	93.33%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7893	78.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.49%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.80%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.66%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	89.17%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.16%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.18%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	88.04%	98.03%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.14%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	85.76%	94.75%
CHEMBL2581	P07339	Cathepsin D	84.14%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.48%	100.00%
CHEMBL4072	P07858	Cathepsin B	83.41%	93.67%
CHEMBL4040	P28482	MAP kinase ERK2	82.55%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.36%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.15%	95.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.33%	97.29%
CHEMBL259	P32245	Melanocortin receptor 4	80.73%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683537
• LOTUS: LTS0008092
• wikiData: Q105276346