8-(3-Hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol

Details

• Internal ID: bb02392b-f3e8-428c-8492-dbb9c1ef7054
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 8-(3-hydroxybut-1-enyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol
• InChI: InChI=1S/C13H22O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9-10,14-16H,6-8H2,1-3H3
• InChI Key: KCLMUIFNZXEZFL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₄
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.15180918 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.60
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9696	96.96%
Caco-2	+	0.7465	74.65%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5230	52.30%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9279	92.79%
OATP1B3 inhibitior	+	0.9584	95.84%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9064	90.64%
BSEP inhibitior	-	0.8590	85.90%
P-glycoprotein inhibitior	-	0.9675	96.75%
P-glycoprotein substrate	-	0.8593	85.93%
CYP3A4 substrate	+	0.5217	52.17%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.7964	79.64%
CYP3A4 inhibition	-	0.8593	85.93%
CYP2C9 inhibition	-	0.8819	88.19%
CYP2C19 inhibition	-	0.8678	86.78%
CYP2D6 inhibition	-	0.9583	95.83%
CYP1A2 inhibition	-	0.8004	80.04%
CYP2C8 inhibition	-	0.9163	91.63%
CYP inhibitory promiscuity	-	0.9429	94.29%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5668	56.68%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.6794	67.94%
Skin irritation	-	0.6481	64.81%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7674	76.74%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.6574	65.74%
skin sensitisation	-	0.8328	83.28%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5373	53.73%
Acute Oral Toxicity (c)	III	0.4587	45.87%
Estrogen receptor binding	-	0.5922	59.22%
Androgen receptor binding	+	0.5896	58.96%
Thyroid receptor binding	+	0.6313	63.13%
Glucocorticoid receptor binding	-	0.4818	48.18%
Aromatase binding	-	0.6589	65.89%
PPAR gamma	-	0.6647	66.47%
Honey bee toxicity	-	0.6996	69.96%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9288	92.88%

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	95.95%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.05%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.04%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.90%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.17%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.63%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.76%	95.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.41%	89.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.62%	97.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.09%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	80.78%	90.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.78%	98.75%

Plants that contains it

• Silene baccifera

Cross-Links

• PubChem: 85264443
• LOTUS: LTS0048207
• wikiData: Q105138821