Nitrosporeunol E

Details

• Internal ID: 17bc05a5-febd-4087-90fa-b7ff705715cb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dimethylchromen-6-ol
• InChI: InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-12-22(5)13-11-19-15-20(23)18(4)14-21(19)24-22/h8,10-11,13-15,23H,6-7,9,12H2,1-5H3/b17-10+/t22-/m1/s1
• InChI Key: XTZOEHVCSSYKTB-IHSQGBLNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₂
• Molecular Weight: 326.50 g/mol
• Exact Mass: 326.224580195 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.34
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.7428	74.28%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6473	64.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8638	86.38%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9038	90.38%
P-glycoprotein inhibitior	-	0.5441	54.41%
P-glycoprotein substrate	-	0.7244	72.44%
CYP3A4 substrate	+	0.5857	58.57%
CYP2C9 substrate	+	0.5981	59.81%
CYP2D6 substrate	+	0.4032	40.32%
CYP3A4 inhibition	-	0.5814	58.14%
CYP2C9 inhibition	-	0.8363	83.63%
CYP2C19 inhibition	-	0.5666	56.66%
CYP2D6 inhibition	-	0.8802	88.02%
CYP1A2 inhibition	-	0.5608	56.08%
CYP2C8 inhibition	+	0.5555	55.55%
CYP inhibitory promiscuity	+	0.5194	51.94%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7250	72.50%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.7627	76.27%
Skin irritation	-	0.7190	71.90%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7920	79.20%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.5431	54.31%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7413	74.13%
Acute Oral Toxicity (c)	III	0.7030	70.30%
Estrogen receptor binding	+	0.8382	83.82%
Androgen receptor binding	-	0.6844	68.44%
Thyroid receptor binding	+	0.8174	81.74%
Glucocorticoid receptor binding	+	0.5563	55.63%
Aromatase binding	+	0.6651	66.51%
PPAR gamma	+	0.8927	89.27%
Honey bee toxicity	-	0.8985	89.85%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9887	98.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.05%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.56%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	96.36%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.09%	83.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.77%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.66%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.67%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.81%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.51%	96.09%
CHEMBL4208	P20618	Proteasome component C5	83.02%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.67%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584900
• LOTUS: LTS0151782
• wikiData: Q77377695