Ieodomycin D

Details

• Internal ID: fe3a0c6d-8d56-46e6-a583-c08c787cc931
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2E,4E,9R)-9-hydroxydeca-2,4-dienoic acid
• SMILES (Canonical): CC(CCCC=CC=CC(=O)O)O
• SMILES (Isomeric): C[C@H](CCC/C=C/C=C/C(=O)O)O
• InChI: InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2,4,6,8-9,11H,3,5,7H2,1H3,(H,12,13)/b4-2+,8-6+/t9-/m1/s1
• InChI Key: BUNUAXLBBKVLBE-WMCYJUNYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• RefChem:147728
• (2E,4E,9R)-9-hydroxydeca-2,4-dienoic acid
• CHEMBL1814288
• CHEBI:69908
• Q27138252

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9726	97.26%
Caco-2	+	0.7872	78.72%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7097	70.97%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.9180	91.80%
OATP1B3 inhibitior	+	0.9072	90.72%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9344	93.44%
P-glycoprotein inhibitior	-	0.9904	99.04%
P-glycoprotein substrate	-	0.9043	90.43%
CYP3A4 substrate	-	0.5860	58.60%
CYP2C9 substrate	-	0.5995	59.95%
CYP2D6 substrate	-	0.8951	89.51%
CYP3A4 inhibition	-	0.9493	94.93%
CYP2C9 inhibition	-	0.9418	94.18%
CYP2C19 inhibition	-	0.9499	94.99%
CYP2D6 inhibition	-	0.9591	95.91%
CYP1A2 inhibition	+	0.5071	50.71%
CYP2C8 inhibition	-	0.9848	98.48%
CYP inhibitory promiscuity	-	0.9373	93.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7135	71.35%
Carcinogenicity (trinary)	Non-required	0.7173	71.73%
Eye corrosion	+	0.7436	74.36%
Eye irritation	+	0.6882	68.82%
Skin irritation	+	0.7681	76.81%
Skin corrosion	+	0.9466	94.66%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7513	75.13%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.8488	84.88%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6019	60.19%
Acute Oral Toxicity (c)	III	0.7322	73.22%
Estrogen receptor binding	-	0.8830	88.30%
Androgen receptor binding	-	0.7609	76.09%
Thyroid receptor binding	-	0.7857	78.57%
Glucocorticoid receptor binding	+	0.6555	65.55%
Aromatase binding	-	0.8287	82.87%
PPAR gamma	+	0.6827	68.27%
Honey bee toxicity	-	0.9671	96.71%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.6835	68.35%

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	90.43%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.45%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.12%	96.47%
CHEMBL2581	P07339	Cathepsin D	86.86%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.53%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.81%	97.29%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.91%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.84%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.81%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53387507
• LOTUS: LTS0180485
• wikiData: Q27138252