(2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methoxy-2,8-dimethylchromene

Details

• Internal ID: 9b265883-6bd7-4177-8059-8c57b74c1a59
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methoxy-2,8-dimethylchromene
• InChI: InChI=1S/C23H32O2/c1-17(2)9-7-10-18(3)11-8-13-23(5)14-12-20-16-21(24-6)15-19(4)22(20)25-23/h9,11-12,14-16H,7-8,10,13H2,1-6H3/b18-11+/t23-/m0/s1
• InChI Key: NNFRWFGYSHMIQW-KUDIEGTJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₂
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.240230259 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 6.64
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.8755	87.55%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6632	66.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8192	81.92%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9437	94.37%
P-glycoprotein inhibitior	+	0.7910	79.10%
P-glycoprotein substrate	-	0.6792	67.92%
CYP3A4 substrate	+	0.6200	62.00%
CYP2C9 substrate	+	0.5975	59.75%
CYP2D6 substrate	+	0.4160	41.60%
CYP3A4 inhibition	-	0.6751	67.51%
CYP2C9 inhibition	-	0.7004	70.04%
CYP2C19 inhibition	+	0.7106	71.06%
CYP2D6 inhibition	-	0.7911	79.11%
CYP1A2 inhibition	-	0.5284	52.84%
CYP2C8 inhibition	+	0.5840	58.40%
CYP inhibitory promiscuity	+	0.5848	58.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7027	70.27%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.7663	76.63%
Skin irritation	-	0.7802	78.02%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9683	96.83%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5947	59.47%
skin sensitisation	-	0.6078	60.78%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7256	72.56%
Acute Oral Toxicity (c)	III	0.6954	69.54%
Estrogen receptor binding	+	0.6505	65.05%
Androgen receptor binding	-	0.6102	61.02%
Thyroid receptor binding	+	0.7487	74.87%
Glucocorticoid receptor binding	-	0.5218	52.18%
Aromatase binding	+	0.5761	57.61%
PPAR gamma	+	0.6840	68.40%
Honey bee toxicity	-	0.8133	81.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9751	97.51%

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	98.67%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.38%	85.14%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.11%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.96%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	92.30%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.36%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.69%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.77%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.92%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.54%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.98%	95.56%

Plants that contains it

• Beilschmiedia erithrophloia

Cross-Links

• PubChem: 102027182
• LOTUS: LTS0057382
• wikiData: Q105182122