Bipolenin M

Details

• Internal ID: 7cd70fca-f01b-4a5b-9189-1af7e4ea643d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1R,3R,7S,8S,9S)-9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one
• InChI: InChI=1S/C15H22O3/c1-8(2)15(17)6-5-14(4)9(3)11-12(15)10(14)7-18-13(11)16/h8,10-12,17H,3,5-7H2,1-2,4H3/t10-,11-,12-,14-,15-/m0/s1
• InChI Key: ZMBFPDXZPOYLBF-YLXLXVFQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.5947	59.47%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7875	78.75%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9110	91.10%
OATP1B3 inhibitior	+	0.9053	90.53%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8791	87.91%
P-glycoprotein inhibitior	-	0.8977	89.77%
P-glycoprotein substrate	-	0.8536	85.36%
CYP3A4 substrate	+	0.5602	56.02%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.8663	86.63%
CYP3A4 inhibition	-	0.7708	77.08%
CYP2C9 inhibition	-	0.6941	69.41%
CYP2C19 inhibition	-	0.7193	71.93%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.7522	75.22%
CYP2C8 inhibition	-	0.8897	88.97%
CYP inhibitory promiscuity	-	0.9383	93.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6451	64.51%
Eye corrosion	-	0.9907	99.07%
Eye irritation	+	0.6523	65.23%
Skin irritation	-	0.5315	53.15%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7341	73.41%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6998	69.98%
skin sensitisation	-	0.7170	71.70%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6034	60.34%
Acute Oral Toxicity (c)	III	0.5651	56.51%
Estrogen receptor binding	-	0.4752	47.52%
Androgen receptor binding	+	0.6380	63.80%
Thyroid receptor binding	-	0.6190	61.90%
Glucocorticoid receptor binding	+	0.5578	55.78%
Aromatase binding	-	0.7619	76.19%
PPAR gamma	-	0.7084	70.84%
Honey bee toxicity	-	0.8218	82.18%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9909	99.09%

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	96.33%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.84%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.01%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	90.90%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.15%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.30%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.97%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.50%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.71%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.26%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.71%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.41%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.84%	96.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.78%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683536
• LOTUS: LTS0191161
• wikiData: Q105379320