Spiciferone G

Details

• Internal ID: 402d2b75-7197-44ef-8e28-06c1dcd74d55
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: (8S)-8-ethyl-2,3,8-trimethylchromene-4,5-dione
• SMILES (Canonical): CCC1(C=CC(=O)C2=C1OC(=C(C2=O)C)C)C
• SMILES (Isomeric): CC[C@]1(C=CC(=O)C2=C1OC(=C(C2=O)C)C)C
• InChI: InChI=1S/C14H16O3/c1-5-14(4)7-6-10(15)11-12(16)8(2)9(3)17-13(11)14/h6-7H,5H2,1-4H3/t14-/m0/s1
• InChI Key: QDYWUYCKJOIUJH-AWEZNQCLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.109944368 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8788	87.88%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6519	65.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9041	90.41%
OATP1B3 inhibitior	+	0.9833	98.33%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5760	57.60%
P-glycoprotein inhibitior	-	0.9279	92.79%
P-glycoprotein substrate	-	0.9234	92.34%
CYP3A4 substrate	-	0.5199	51.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8670	86.70%
CYP3A4 inhibition	-	0.6688	66.88%
CYP2C9 inhibition	-	0.5151	51.51%
CYP2C19 inhibition	-	0.5402	54.02%
CYP2D6 inhibition	-	0.9203	92.03%
CYP1A2 inhibition	+	0.8304	83.04%
CYP2C8 inhibition	-	0.8250	82.50%
CYP inhibitory promiscuity	+	0.7000	70.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.5534	55.34%
Eye corrosion	-	0.9681	96.81%
Eye irritation	+	0.5421	54.21%
Skin irritation	-	0.6865	68.65%
Skin corrosion	-	0.9055	90.55%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4105	41.05%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.5479	54.79%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5298	52.98%
Acute Oral Toxicity (c)	II	0.4288	42.88%
Estrogen receptor binding	-	0.6453	64.53%
Androgen receptor binding	+	0.5243	52.43%
Thyroid receptor binding	-	0.6624	66.24%
Glucocorticoid receptor binding	-	0.6222	62.22%
Aromatase binding	+	0.6052	60.52%
PPAR gamma	-	0.6034	60.34%
Honey bee toxicity	-	0.9516	95.16%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9807	98.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.31%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.01%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.48%	87.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.68%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.16%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.21%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.84%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	82.04%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.33%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.32%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589529
• LOTUS: LTS0253764
• wikiData: Q105219050