(8R,9R)-8,9-dihydroxy-N-(2-methylpropyl)deca-2,6-dienamide

Details

• Internal ID: dce36e9f-2008-4d8e-91be-d578461075c1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: (8R,9R)-8,9-dihydroxy-N-(2-methylpropyl)deca-2,6-dienamide
• SMILES (Canonical): CC(C)CNC(=O)C=CCCC=CC(C(C)O)O
• SMILES (Isomeric): C[C@H]([C@@H](C=CCCC=CC(=O)NCC(C)C)O)O
• InChI: InChI=1S/C14H25NO3/c1-11(2)10-15-14(18)9-7-5-4-6-8-13(17)12(3)16/h6-9,11-13,16-17H,4-5,10H2,1-3H3,(H,15,18)/t12-,13-/m1/s1
• InChI Key: UKLDSBSUFFVCNI-CHWSQXEVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₅NO₃
• Molecular Weight: 255.35 g/mol
• Exact Mass: 255.18344366 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.39
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9018	90.18%
Caco-2	-	0.5572	55.72%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7452	74.52%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9109	91.09%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8599	85.99%
P-glycoprotein inhibitior	-	0.9232	92.32%
P-glycoprotein substrate	-	0.8684	86.84%
CYP3A4 substrate	-	0.5915	59.15%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.8819	88.19%
CYP3A4 inhibition	-	0.8871	88.71%
CYP2C9 inhibition	-	0.7611	76.11%
CYP2C19 inhibition	-	0.8569	85.69%
CYP2D6 inhibition	-	0.9154	91.54%
CYP1A2 inhibition	-	0.8324	83.24%
CYP2C8 inhibition	-	0.9622	96.22%
CYP inhibitory promiscuity	-	0.8958	89.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6623	66.23%
Carcinogenicity (trinary)	Non-required	0.6604	66.04%
Eye corrosion	-	0.9153	91.53%
Eye irritation	-	0.9756	97.56%
Skin irritation	-	0.7376	73.76%
Skin corrosion	-	0.9145	91.45%
Ames mutagenesis	-	0.7674	76.74%
Human Ether-a-go-go-Related Gene inhibition	-	0.7049	70.49%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8815	88.15%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.6359	63.59%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.5903	59.03%
Acute Oral Toxicity (c)	III	0.6799	67.99%
Estrogen receptor binding	-	0.9204	92.04%
Androgen receptor binding	-	0.8354	83.54%
Thyroid receptor binding	-	0.5670	56.70%
Glucocorticoid receptor binding	-	0.6497	64.97%
Aromatase binding	-	0.7137	71.37%
PPAR gamma	-	0.8565	85.65%
Honey bee toxicity	-	0.9261	92.61%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.7915	79.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.18%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.22%	89.34%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.42%	97.29%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.29%	95.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.27%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.07%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	84.93%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	84.07%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.18%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.92%	99.17%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.50%	80.00%
CHEMBL2885	P07451	Carbonic anhydrase III	80.47%	87.45%

Plants that contains it

• Heliopsis longipes

Cross-Links

• PubChem: 162902773
• LOTUS: LTS0031639
• wikiData: Q105274650