Nelumol B

Details

• Internal ID: ae6756b7-9dea-4ca1-8cf8-3d5e760eb9d5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: (6E)-8-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-2,6-dimethylocta-1,6-dien-4-ol
• SMILES (Canonical): CC(=C)CC(CC(=CCOC1=C(C=C(C=C1OC)C=CCO)OC)C)O
• SMILES (Isomeric): CC(=C)CC(C/C(=C/COC1=C(C=C(C=C1OC)/C=C/CO)OC)/C)O
• InChI: InChI=1S/C21H30O5/c1-15(2)11-18(23)12-16(3)8-10-26-21-19(24-4)13-17(7-6-9-22)14-20(21)25-5/h6-8,13-14,18,22-23H,1,9-12H2,2-5H3/b7-6+,16-8+
• InChI Key: PIRMSMJKOZAZOF-QICXOPSUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₅
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.20932405 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9832	98.32%
Caco-2	+	0.7405	74.05%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7245	72.45%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8685	86.85%
OATP1B3 inhibitior	+	0.9391	93.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9120	91.20%
P-glycoprotein inhibitior	-	0.5166	51.66%
P-glycoprotein substrate	-	0.7002	70.02%
CYP3A4 substrate	+	0.5494	54.94%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.6617	66.17%
CYP3A4 inhibition	+	0.7054	70.54%
CYP2C9 inhibition	-	0.8835	88.35%
CYP2C19 inhibition	-	0.6671	66.71%
CYP2D6 inhibition	-	0.8793	87.93%
CYP1A2 inhibition	-	0.5832	58.32%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8536	85.36%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7935	79.35%
Carcinogenicity (trinary)	Non-required	0.7204	72.04%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.7770	77.70%
Skin irritation	-	0.7842	78.42%
Skin corrosion	-	0.9640	96.40%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7746	77.46%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.5278	52.78%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.5931	59.31%
Acute Oral Toxicity (c)	III	0.7279	72.79%
Estrogen receptor binding	+	0.7583	75.83%
Androgen receptor binding	-	0.5345	53.45%
Thyroid receptor binding	+	0.6536	65.36%
Glucocorticoid receptor binding	+	0.6919	69.19%
Aromatase binding	+	0.6995	69.95%
PPAR gamma	+	0.7180	71.80%
Honey bee toxicity	-	0.7702	77.02%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9664	96.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.99%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.73%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.74%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.36%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.02%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.61%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.83%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.65%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.41%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.55%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.35%	94.45%

Plants that contains it

• Ligularia nelumbifolia

Cross-Links

• PubChem: 10316592
• NPASS: NPC127665