1-[(2R)-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]ethanone

Details

• Internal ID: ea19d959-5b1f-42e3-bae3-b47a5ac7337a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 1-[(2R)-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]ethanone
• InChI: InChI=1S/C28H38O4/c1-19(2)10-8-12-21(5)14-17-31-25-18-24(30)26(22(6)29)27-23(25)13-16-28(7,32-27)15-9-11-20(3)4/h10-11,13-14,16,18,30H,8-9,12,15,17H2,1-7H3/b21-14+/t28-/m1/s1
• InChI Key: XSSCFVOPJZDLBW-GHMVGRGESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₄
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.27700969 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 7.58
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.5865	58.65%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8617	86.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8044	80.44%
OATP1B3 inhibitior	+	0.8932	89.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9873	98.73%
P-glycoprotein inhibitior	+	0.8326	83.26%
P-glycoprotein substrate	-	0.7037	70.37%
CYP3A4 substrate	+	0.6250	62.50%
CYP2C9 substrate	-	0.7981	79.81%
CYP2D6 substrate	-	0.8063	80.63%
CYP3A4 inhibition	-	0.6441	64.41%
CYP2C9 inhibition	-	0.5397	53.97%
CYP2C19 inhibition	+	0.6753	67.53%
CYP2D6 inhibition	-	0.8610	86.10%
CYP1A2 inhibition	+	0.8746	87.46%
CYP2C8 inhibition	+	0.5518	55.18%
CYP inhibitory promiscuity	-	0.5843	58.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7230	72.30%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.7883	78.83%
Skin irritation	-	0.7748	77.48%
Skin corrosion	-	0.9744	97.44%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8219	82.19%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7659	76.59%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6824	68.24%
Acute Oral Toxicity (c)	III	0.5494	54.94%
Estrogen receptor binding	+	0.8703	87.03%
Androgen receptor binding	+	0.5536	55.36%
Thyroid receptor binding	+	0.6703	67.03%
Glucocorticoid receptor binding	+	0.8286	82.86%
Aromatase binding	+	0.8193	81.93%
PPAR gamma	+	0.8352	83.52%
Honey bee toxicity	-	0.8155	81.55%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9946	99.46%

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	99.16%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.61%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.46%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.39%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	96.16%	94.73%
CHEMBL4208	P20618	Proteasome component C5	91.97%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.09%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.32%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.92%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.59%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.04%	95.50%

Plants that contains it

• Melicope semecarpifolia

Cross-Links

• PubChem: 163190695
• LOTUS: LTS0245600
• wikiData: Q105341204