Confluenine D

Details

• Internal ID: 626e7baa-5342-43c2-a60b-c5ad0e0eeb50
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Hydroxamic acids
• IUPAC Name: (2S,3S)-N-hydroxy-2-[hydroxy-[(2S)-2-methylbutanoyl]amino]-3-methylpentanamide
• SMILES (Canonical): CCC(C)C(C(=O)NO)N(C(=O)C(C)CC)O
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)NO)N(C(=O)[C@@H](C)CC)O
• InChI: InChI=1S/C11H22N2O4/c1-5-7(3)9(10(14)12-16)13(17)11(15)8(4)6-2/h7-9,16-17H,5-6H2,1-4H3,(H,12,14)/t7-,8-,9-/m0/s1
• InChI Key: YRAPZWHYRUKISZ-CIUDSAMLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂N₂O₄
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.15795719 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.17
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6667	66.67%
Caco-2	+	0.5727	57.27%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6576	65.76%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	+	0.8812	88.12%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8766	87.66%
P-glycoprotein inhibitior	-	0.9172	91.72%
P-glycoprotein substrate	-	0.7541	75.41%
CYP3A4 substrate	-	0.6297	62.97%
CYP2C9 substrate	+	0.6120	61.20%
CYP2D6 substrate	-	0.8543	85.43%
CYP3A4 inhibition	-	0.7603	76.03%
CYP2C9 inhibition	-	0.8485	84.85%
CYP2C19 inhibition	-	0.8133	81.33%
CYP2D6 inhibition	-	0.8963	89.63%
CYP1A2 inhibition	-	0.8430	84.30%
CYP2C8 inhibition	-	0.9718	97.18%
CYP inhibitory promiscuity	-	0.9758	97.58%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.4651	46.51%
Eye corrosion	-	0.9672	96.72%
Eye irritation	-	0.8565	85.65%
Skin irritation	-	0.7022	70.22%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	-	0.5328	53.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5344	53.44%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6693	66.93%
skin sensitisation	-	0.8455	84.55%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6978	69.78%
Acute Oral Toxicity (c)	III	0.6219	62.19%
Estrogen receptor binding	-	0.5144	51.44%
Androgen receptor binding	-	0.5785	57.85%
Thyroid receptor binding	+	0.6766	67.66%
Glucocorticoid receptor binding	-	0.6582	65.82%
Aromatase binding	-	0.6004	60.04%
PPAR gamma	-	0.8775	87.75%
Honey bee toxicity	-	0.9524	95.24%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.5000	50.00%

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	96.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.30%	100.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	87.58%	97.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.39%	89.34%
CHEMBL332	P03956	Matrix metalloproteinase-1	84.56%	94.50%
CHEMBL4208	P20618	Proteasome component C5	81.90%	90.00%
CHEMBL2885	P07451	Carbonic anhydrase III	80.46%	87.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.10%	94.33%

Plants that contains it

• Acmella ciliata

Cross-Links

• PubChem: 139591265
• LOTUS: LTS0093904
• wikiData: Q105187880