Spiromastixone A

Details

• Internal ID: 6ef6910c-a786-4b7b-819c-afab481c8749
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
• SMILES (Canonical): CCCC1=C2C(=CC(=C1)O)OC3=C(C=C(C=C3OC2=O)O)CCC
• SMILES (Isomeric): CCCC1=C2C(=CC(=C1)O)OC3=C(C=C(C=C3OC2=O)O)CCC
• InChI: InChI=1S/C19H20O5/c1-3-5-11-7-13(20)9-15-17(11)19(22)24-16-10-14(21)8-12(6-4-2)18(16)23-15/h7-10,20-21H,3-6H2,1-2H3
• InChI Key: IKKIGBFMFYLXGH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₅
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.13107373 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL3234391

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8951	89.51%
Caco-2	+	0.7179	71.79%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6856	68.56%
OATP2B1 inhibitior	-	0.5764	57.64%
OATP1B1 inhibitior	+	0.7916	79.16%
OATP1B3 inhibitior	+	0.8387	83.87%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5732	57.32%
P-glycoprotein inhibitior	-	0.6440	64.40%
P-glycoprotein substrate	-	0.9327	93.27%
CYP3A4 substrate	-	0.5800	58.00%
CYP2C9 substrate	-	0.5613	56.13%
CYP2D6 substrate	-	0.8395	83.95%
CYP3A4 inhibition	-	0.8856	88.56%
CYP2C9 inhibition	+	0.5222	52.22%
CYP2C19 inhibition	-	0.6054	60.54%
CYP2D6 inhibition	-	0.8251	82.51%
CYP1A2 inhibition	-	0.5095	50.95%
CYP2C8 inhibition	-	0.5783	57.83%
CYP inhibitory promiscuity	-	0.6498	64.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5950	59.50%
Eye corrosion	-	0.9863	98.63%
Eye irritation	+	0.7707	77.07%
Skin irritation	-	0.7067	70.67%
Skin corrosion	-	0.9124	91.24%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7243	72.43%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7911	79.11%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5544	55.44%
Acute Oral Toxicity (c)	III	0.3943	39.43%
Estrogen receptor binding	+	0.8360	83.60%
Androgen receptor binding	+	0.5824	58.24%
Thyroid receptor binding	-	0.5850	58.50%
Glucocorticoid receptor binding	+	0.8421	84.21%
Aromatase binding	+	0.7044	70.44%
PPAR gamma	+	0.8849	88.49%
Honey bee toxicity	-	0.9421	94.21%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9762	97.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.37%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.04%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.09%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.77%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.21%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.94%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.11%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.81%	89.00%
CHEMBL4208	P20618	Proteasome component C5	82.19%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.82%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.84%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90670406
• LOTUS: LTS0140341
• wikiData: Q103816737