Niaziminin

Details

• Internal ID: 4b4ceeb5-eab3-4585-8fa8-7ea95e93d357
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2S,3R,4S,5R,6S)-6-[4-[(ethoxycarbothioylamino)methyl]phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CCOC(=S)NCC1=CC=C(C=C1)OC2C(C(C(C(O2)C)OC(=O)C)O)O
• SMILES (Isomeric): CCOC(=S)NCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)O)O
• InChI: InChI=1S/C18H25NO7S/c1-4-23-18(27)19-9-12-5-7-13(8-6-12)26-17-15(22)14(21)16(10(2)24-17)25-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,27)/t10-,14-,15+,16-,17-/m0/s1
• InChI Key: NZQNGCULBWTLGQ-DXJAZKPLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₅NO₇S
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.13517331 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• [(2S,3R,4S,5R,6S)-6-[4-[(ethoxycarbothioylamino)methyl]phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8415	84.15%
Caco-2	-	0.6107	61.07%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6596	65.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9064	90.64%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6711	67.11%
P-glycoprotein inhibitior	-	0.6607	66.07%
P-glycoprotein substrate	-	0.7767	77.67%
CYP3A4 substrate	+	0.6462	64.62%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8772	87.72%
CYP3A4 inhibition	+	0.6108	61.08%
CYP2C9 inhibition	-	0.6072	60.72%
CYP2C19 inhibition	-	0.5571	55.71%
CYP2D6 inhibition	-	0.7837	78.37%
CYP1A2 inhibition	-	0.6711	67.11%
CYP2C8 inhibition	-	0.7096	70.96%
CYP inhibitory promiscuity	+	0.5287	52.87%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6458	64.58%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9760	97.60%
Skin irritation	-	0.7922	79.22%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7487	74.87%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	-	0.8477	84.77%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8320	83.20%
Acute Oral Toxicity (c)	III	0.6344	63.44%
Estrogen receptor binding	+	0.5493	54.93%
Androgen receptor binding	-	0.6493	64.93%
Thyroid receptor binding	+	0.6281	62.81%
Glucocorticoid receptor binding	-	0.4820	48.20%
Aromatase binding	-	0.6286	62.86%
PPAR gamma	-	0.5720	57.20%
Honey bee toxicity	-	0.6764	67.64%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9010	90.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.47%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.19%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.37%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	90.25%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.69%	99.17%
CHEMBL4208	P20618	Proteasome component C5	86.56%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.91%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.89%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.47%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.42%	81.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.95%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.29%	94.00%

Plants that contains it

• Calamus draco
• Excoecaria acerifolia
• Garrya laurifolia
• Goupia glabra
• Laggera alata
• Medinilla magnifica
• Mesua ferrea
• Moringa oleifera
• Onobrychis bobrovii
• Papaver persicum
• Petteria ramentacea
• Senecio cathcartensis
• Sequoia sempervirens
• Syncarpha gnaphaloides

Cross-Links

• PubChem: 10023860
• NPASS: NPC164512
• LOTUS: LTS0157023
• wikiData: Q105188385