Bipolenin A

Details

• Internal ID: 21f5601b-ead9-4f64-a749-2a79120a58c3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 1-[(1R,4R,5R,8S)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-bicyclo[3.2.1]oct-6-enyl]ethane-1,2-diol
• SMILES (Canonical): CC(C)C1CCC2(C(C1C=C2CO)C(CO)O)C
• SMILES (Isomeric): CC(C)[C@H]1CC[C@@]2([C@H]([C@H]1C=C2CO)C(CO)O)C
• InChI: InChI=1S/C15H26O3/c1-9(2)11-4-5-15(3)10(7-16)6-12(11)14(15)13(18)8-17/h6,9,11-14,16-18H,4-5,7-8H2,1-3H3/t11-,12+,13?,14-,15+/m1/s1
• InChI Key: RXPKQHKDOKEKEV-WQGXVZNYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9607	96.07%
Caco-2	+	0.5925	59.25%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5003	50.03%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.8991	89.91%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8839	88.39%
P-glycoprotein inhibitior	-	0.9424	94.24%
P-glycoprotein substrate	-	0.7939	79.39%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.7830	78.30%
CYP3A4 inhibition	-	0.8292	82.92%
CYP2C9 inhibition	-	0.7933	79.33%
CYP2C19 inhibition	-	0.8566	85.66%
CYP2D6 inhibition	-	0.9128	91.28%
CYP1A2 inhibition	-	0.8784	87.84%
CYP2C8 inhibition	-	0.8961	89.61%
CYP inhibitory promiscuity	-	0.8800	88.00%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6653	66.53%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.8626	86.26%
Skin irritation	-	0.6338	63.38%
Skin corrosion	-	0.9607	96.07%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6068	60.68%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6321	63.21%
skin sensitisation	-	0.5786	57.86%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7736	77.36%
Acute Oral Toxicity (c)	III	0.7130	71.30%
Estrogen receptor binding	-	0.7417	74.17%
Androgen receptor binding	+	0.5210	52.10%
Thyroid receptor binding	+	0.5231	52.31%
Glucocorticoid receptor binding	-	0.6163	61.63%
Aromatase binding	-	0.6600	66.00%
PPAR gamma	-	0.8397	83.97%
Honey bee toxicity	-	0.9220	92.20%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9243	92.43%

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	98.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.23%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.54%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.82%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.20%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.36%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.21%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.68%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.62%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585193
• LOTUS: LTS0179708
• wikiData: Q77385528