Dihydroosmaronin

Details

• Internal ID: 430a6011-de2c-49c2-9704-3f05ec1cc4f6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
• SMILES (Canonical): CC(CC#N)COC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C[C@@H](CC#N)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C11H19NO6/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h6-11,13-16H,2,4-5H2,1H3/t6-,7+,8+,9-,10+,11+/m0/s1
• InChI Key: HMHWOCAKHBBOPZ-OVHRRVLLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉NO₆
• Molecular Weight: 261.27 g/mol
• Exact Mass: 261.12123733 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.65
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9117	91.17%
Caco-2	-	0.8698	86.98%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6319	63.19%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9030	90.30%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9742	97.42%
P-glycoprotein inhibitior	-	0.9405	94.05%
P-glycoprotein substrate	-	0.9563	95.63%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8432	84.32%
CYP3A4 inhibition	-	0.9200	92.00%
CYP2C9 inhibition	-	0.8964	89.64%
CYP2C19 inhibition	-	0.9163	91.63%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.9035	90.35%
CYP2C8 inhibition	-	0.9400	94.00%
CYP inhibitory promiscuity	-	0.9080	90.80%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6856	68.56%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.9924	99.24%
Skin irritation	-	0.8605	86.05%
Skin corrosion	-	0.9593	95.93%
Ames mutagenesis	-	0.8145	81.45%
Human Ether-a-go-go-Related Gene inhibition	-	0.5965	59.65%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.7074	70.74%
skin sensitisation	-	0.9301	93.01%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5246	52.46%
Acute Oral Toxicity (c)	III	0.5082	50.82%
Estrogen receptor binding	-	0.5922	59.22%
Androgen receptor binding	-	0.6714	67.14%
Thyroid receptor binding	+	0.6724	67.24%
Glucocorticoid receptor binding	+	0.5622	56.22%
Aromatase binding	+	0.6432	64.32%
PPAR gamma	-	0.7346	73.46%
Honey bee toxicity	-	0.6483	64.83%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.9318	93.18%

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	96.07%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.03%	95.93%
CHEMBL2581	P07339	Cathepsin D	90.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.54%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.32%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.79%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	83.01%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.49%	95.83%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.60%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.38%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.27%	99.17%

Plants that contains it

• Oemleria cerasiformis
• Rhodotypos scandens

Cross-Links

• PubChem: 101691173
• LOTUS: LTS0004536
• wikiData: Q105030509