Dihydrospiciferone A

Details

• Internal ID: 427b4aa2-7cd3-4e24-8ad6-beddba6c1375
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (8S)-8-ethyl-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione
• SMILES (Canonical): CCC1(C(=O)CCC2=C1OC(=C(C2=O)C)C)C
• SMILES (Isomeric): CC[C@@]1(C(=O)CCC2=C1OC(=C(C2=O)C)C)C
• InChI: InChI=1S/C14H18O3/c1-5-14(4)11(15)7-6-10-12(16)8(2)9(3)17-13(10)14/h5-7H2,1-4H3/t14-/m1/s1
• InChI Key: DMWYENNLKSWREM-CQSZACIVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.44
• 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	+	0.9952	99.52%
Caco-2	+	0.9261	92.61%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7004	70.04%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.9193	91.93%
OATP1B3 inhibitior	+	0.9751	97.51%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6499	64.99%
P-glycoprotein inhibitior	-	0.9058	90.58%
P-glycoprotein substrate	-	0.9426	94.26%
CYP3A4 substrate	-	0.5392	53.92%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	-	0.8352	83.52%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.8190	81.90%
CYP2C19 inhibition	-	0.7568	75.68%
CYP2D6 inhibition	-	0.9404	94.04%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8205	82.05%
CYP inhibitory promiscuity	-	0.8068	80.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7063	70.63%
Eye corrosion	-	0.9852	98.52%
Eye irritation	+	0.6462	64.62%
Skin irritation	-	0.7386	73.86%
Skin corrosion	-	0.9074	90.74%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5890	58.90%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8285	82.85%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4757	47.57%
Acute Oral Toxicity (c)	III	0.5566	55.66%
Estrogen receptor binding	-	0.6626	66.26%
Androgen receptor binding	-	0.5128	51.28%
Thyroid receptor binding	-	0.6652	66.52%
Glucocorticoid receptor binding	-	0.6276	62.76%
Aromatase binding	-	0.7139	71.39%
PPAR gamma	-	0.7214	72.14%
Honey bee toxicity	-	0.9408	94.08%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9871	98.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.77%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.11%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.74%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.39%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.21%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.39%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590908
• LOTUS: LTS0181642
• wikiData: Q104985364