Colomitide C

Details

• Internal ID: 54fef4c2-352e-42f6-9848-9c67c73e838a
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes
• IUPAC Name: 1-[(1S,4R,5S,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]butan-1-one
• InChI: InChI=1S/C12H20O3/c1-4-5-11(13)10-7-15-12(3)8(2)9(10)6-14-12/h8-10H,4-7H2,1-3H3/t8-,9+,10+,12+/m1/s1
• InChI Key: VFZKLWDDCYFTST-WDCWCFNPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₃
• Molecular Weight: 212.28 g/mol
• Exact Mass: 212.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 1-[(1S,4R,5S,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]butan-1-one
• 1-((1S,4R,5S,8R)-1,8-dimethyl-2,7-dioxabicyclo(3.2.1)octan-4-yl)butan-1-one
• RefChem:127518
• CHEBI:215374

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9628	96.28%
Caco-2	+	0.8985	89.85%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5958	59.58%
OATP2B1 inhibitior	-	0.8416	84.16%
OATP1B1 inhibitior	+	0.9171	91.71%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8746	87.46%
P-glycoprotein inhibitior	-	0.8996	89.96%
P-glycoprotein substrate	-	0.7702	77.02%
CYP3A4 substrate	-	0.5222	52.22%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.8178	81.78%
CYP3A4 inhibition	-	0.8873	88.73%
CYP2C9 inhibition	-	0.8387	83.87%
CYP2C19 inhibition	-	0.7753	77.53%
CYP2D6 inhibition	-	0.9193	91.93%
CYP1A2 inhibition	-	0.7717	77.17%
CYP2C8 inhibition	-	0.9099	90.99%
CYP inhibitory promiscuity	-	0.9096	90.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6186	61.86%
Eye corrosion	-	0.9525	95.25%
Eye irritation	-	0.7715	77.15%
Skin irritation	-	0.8083	80.83%
Skin corrosion	-	0.9360	93.60%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6723	67.23%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5304	53.04%
skin sensitisation	-	0.8767	87.67%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.7174	71.74%
Acute Oral Toxicity (c)	III	0.6240	62.40%
Estrogen receptor binding	-	0.4849	48.49%
Androgen receptor binding	-	0.5891	58.91%
Thyroid receptor binding	-	0.6279	62.79%
Glucocorticoid receptor binding	-	0.6446	64.46%
Aromatase binding	-	0.8894	88.94%
PPAR gamma	-	0.6639	66.39%
Honey bee toxicity	-	0.9355	93.55%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6032	60.32%
Fish aquatic toxicity	+	0.9202	92.02%

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	97.75%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.89%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.20%	89.05%
CHEMBL2581	P07339	Cathepsin D	86.79%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	86.36%	90.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.10%	94.80%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.56%	96.61%
CHEMBL4040	P28482	MAP kinase ERK2	83.34%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.28%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.03%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.75%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.44%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590909
• LOTUS: LTS0116308
• wikiData: Q105285672