Isopolisin B

Details

• Internal ID: eac0052e-fa1c-4888-9ee9-07dada883cfb
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (5R)-5-[(1R,5S)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one
• InChI: InChI=1S/C13H20O3/c1-9-4-6-12(2,8-10(9)14)13(3)7-5-11(15)16-13/h4,10,14H,5-8H2,1-3H3/t10-,12+,13+/m0/s1
• InChI Key: ZZSQTJIXLRIEOU-CYZMBNFOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.19
• 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	+	0.9921	99.21%
Caco-2	+	0.8044	80.44%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7862	78.62%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.9028	90.28%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8146	81.46%
P-glycoprotein inhibitior	-	0.9651	96.51%
P-glycoprotein substrate	-	0.9084	90.84%
CYP3A4 substrate	+	0.5705	57.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8574	85.74%
CYP3A4 inhibition	-	0.8072	80.72%
CYP2C9 inhibition	-	0.8832	88.32%
CYP2C19 inhibition	-	0.8106	81.06%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.7219	72.19%
CYP2C8 inhibition	-	0.8793	87.93%
CYP inhibitory promiscuity	-	0.8648	86.48%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.5737	57.37%
Eye corrosion	-	0.9873	98.73%
Eye irritation	+	0.5413	54.13%
Skin irritation	+	0.6495	64.95%
Skin corrosion	-	0.9330	93.30%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6816	68.16%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5608	56.08%
skin sensitisation	-	0.6782	67.82%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5732	57.32%
Acute Oral Toxicity (c)	III	0.5185	51.85%
Estrogen receptor binding	-	0.7353	73.53%
Androgen receptor binding	-	0.7064	70.64%
Thyroid receptor binding	-	0.8033	80.33%
Glucocorticoid receptor binding	-	0.7946	79.46%
Aromatase binding	-	0.7002	70.02%
PPAR gamma	-	0.7948	79.48%
Honey bee toxicity	-	0.9162	91.62%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9761	97.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.85%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.84%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.01%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.48%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.06%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.99%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.81%	94.45%
CHEMBL1871	P10275	Androgen Receptor	80.75%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.21%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590454
• LOTUS: LTS0101117
• wikiData: Q105387030