Spiciferone B

Details

• Internal ID: 9d5f33c5-d23c-4548-8dce-d4f3b3f7a231
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 8-ethyl-2-(hydroxymethyl)-3,8-dimethylchromene-4,7-dione
• SMILES (Canonical): CCC1(C(=O)C=CC2=C1OC(=C(C2=O)C)CO)C
• SMILES (Isomeric): CCC1(C(=O)C=CC2=C1OC(=C(C2=O)C)CO)C
• InChI: InChI=1S/C14H16O4/c1-4-14(3)11(16)6-5-9-12(17)8(2)10(7-15)18-13(9)14/h5-6,15H,4,7H2,1-3H3
• InChI Key: OZSZLZKKHASNLY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.8740	87.40%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6409	64.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8554	85.54%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6699	66.99%
P-glycoprotein inhibitior	-	0.9442	94.42%
P-glycoprotein substrate	-	0.8371	83.71%
CYP3A4 substrate	-	0.5187	51.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.5895	58.95%
CYP2C9 inhibition	-	0.7678	76.78%
CYP2C19 inhibition	-	0.7104	71.04%
CYP2D6 inhibition	-	0.9263	92.63%
CYP1A2 inhibition	+	0.6610	66.10%
CYP2C8 inhibition	-	0.8814	88.14%
CYP inhibitory promiscuity	-	0.6808	68.08%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6560	65.60%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.6024	60.24%
Skin irritation	-	0.7325	73.25%
Skin corrosion	-	0.9375	93.75%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7726	77.26%
Micronuclear	-	0.6541	65.41%
Hepatotoxicity	+	0.6469	64.69%
skin sensitisation	-	0.7364	73.64%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5097	50.97%
Acute Oral Toxicity (c)	III	0.5088	50.88%
Estrogen receptor binding	-	0.7357	73.57%
Androgen receptor binding	+	0.6342	63.42%
Thyroid receptor binding	-	0.6944	69.44%
Glucocorticoid receptor binding	-	0.5483	54.83%
Aromatase binding	+	0.5462	54.62%
PPAR gamma	+	0.6569	65.69%
Honey bee toxicity	-	0.9478	94.78%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9536	95.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.01%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	91.95%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.53%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.83%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.05%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.60%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.81%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.54%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101614435
• LOTUS: LTS0215583
• wikiData: Q77559796