Methyldambullin

Details

• Internal ID: 211f41f1-c469-464a-badc-46d694208b36
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: (E)-N-methyl-N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-methylsulfonylprop-2-enamide
• SMILES (Canonical): CC(=CCOC1=CC=C(C=C1)CCN(C)C(=O)C=CS(=O)(=O)C)C
• SMILES (Isomeric): CC(=CCOC1=CC=C(C=C1)CCN(C)C(=O)/C=C/S(=O)(=O)C)C
• InChI: InChI=1S/C18H25NO4S/c1-15(2)10-13-23-17-7-5-16(6-8-17)9-12-19(3)18(20)11-14-24(4,21)22/h5-8,10-11,14H,9,12-13H2,1-4H3/b14-11+
• InChI Key: NKBBYRJYKGXDCB-SDNWHVSQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₅NO₄S
• Molecular Weight: 351.50 g/mol
• Exact Mass: 351.15042945 g/mol
• Topological Polar Surface Area (TPSA): 72.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9729	97.29%
Caco-2	+	0.7635	76.35%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5043	50.43%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9058	90.58%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9789	97.89%
P-glycoprotein inhibitior	+	0.5966	59.66%
P-glycoprotein substrate	-	0.7203	72.03%
CYP3A4 substrate	+	0.6550	65.50%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8333	83.33%
CYP3A4 inhibition	-	0.8207	82.07%
CYP2C9 inhibition	-	0.6818	68.18%
CYP2C19 inhibition	-	0.6686	66.86%
CYP2D6 inhibition	-	0.8650	86.50%
CYP1A2 inhibition	-	0.7403	74.03%
CYP2C8 inhibition	-	0.6494	64.94%
CYP inhibitory promiscuity	-	0.8167	81.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5862	58.62%
Carcinogenicity (trinary)	Non-required	0.6209	62.09%
Eye corrosion	-	0.9743	97.43%
Eye irritation	-	0.9389	93.89%
Skin irritation	-	0.7660	76.60%
Skin corrosion	-	0.9146	91.46%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6598	65.98%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.6199	61.99%
skin sensitisation	-	0.8164	81.64%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6982	69.82%
Acute Oral Toxicity (c)	III	0.5949	59.49%
Estrogen receptor binding	+	0.5991	59.91%
Androgen receptor binding	+	0.8624	86.24%
Thyroid receptor binding	+	0.5622	56.22%
Glucocorticoid receptor binding	-	0.5488	54.88%
Aromatase binding	+	0.5376	53.76%
PPAR gamma	-	0.6358	63.58%
Honey bee toxicity	-	0.7661	76.61%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9586	95.86%

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	95.29%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.66%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.19%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.53%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.70%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.99%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.18%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.09%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.31%	83.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.38%	94.45%

Plants that contains it

• Caltha palustris
• Glycosmis angustifolia

Cross-Links

• PubChem: 101677420
• NPASS: NPC27557
• LOTUS: LTS0171804
• wikiData: Q105180433