Colomitide D

Details

• Internal ID: a46ed77c-d889-43d6-84f5-80c1cb79a38a
• Taxonomy: Organic acids and derivatives > Vinylogous esters
• IUPAC Name: (2S)-1-[(2S,3R,4S)-4-(hydroxymethyl)-2,3-dimethyl-3,4-dihydro-2H-pyran-5-yl]-2-methylbutan-1-one
• InChI: InChI=1S/C13H22O3/c1-5-8(2)13(15)12-7-16-10(4)9(3)11(12)6-14/h7-11,14H,5-6H2,1-4H3/t8-,9-,10-,11-/m0/s1
• InChI Key: JWSNIEGSHCVGDM-NAKRPEOUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₃
• Molecular Weight: 226.31 g/mol
• Exact Mass: 226.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	+	0.8365	83.65%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5910	59.10%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.6950	69.50%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.8012	80.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8801	88.01%
P-glycoprotein inhibitior	-	0.9380	93.80%
P-glycoprotein substrate	-	0.8330	83.30%
CYP3A4 substrate	-	0.6136	61.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8358	83.58%
CYP3A4 inhibition	-	0.7363	73.63%
CYP2C9 inhibition	-	0.7921	79.21%
CYP2C19 inhibition	-	0.6058	60.58%
CYP2D6 inhibition	-	0.9131	91.31%
CYP1A2 inhibition	-	0.5156	51.56%
CYP2C8 inhibition	-	0.9448	94.48%
CYP inhibitory promiscuity	-	0.5743	57.43%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7313	73.13%
Carcinogenicity (trinary)	Non-required	0.6440	64.40%
Eye corrosion	-	0.9551	95.51%
Eye irritation	-	0.9638	96.38%
Skin irritation	-	0.5404	54.04%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5609	56.09%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5226	52.26%
skin sensitisation	-	0.6062	60.62%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6725	67.25%
Acute Oral Toxicity (c)	III	0.7393	73.93%
Estrogen receptor binding	-	0.7076	70.76%
Androgen receptor binding	-	0.4914	49.14%
Thyroid receptor binding	-	0.5286	52.86%
Glucocorticoid receptor binding	-	0.7630	76.30%
Aromatase binding	-	0.9208	92.08%
PPAR gamma	-	0.8681	86.81%
Honey bee toxicity	-	0.9552	95.52%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7980	79.80%

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	95.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.61%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.95%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	83.96%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.35%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.14%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.07%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.25%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590910
• LOTUS: LTS0229457
• wikiData: Q105136348