Microsphaerophthalide G

Details

• Internal ID: 4d0372aa-0cef-482c-b4e1-cbf0e2cd26ea
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (9S)-6,9-dimethoxy-3,3,5-trimethyl-1,9-dihydrofuro[3,4-f][1,3]benzodioxin-7-one
• SMILES (Canonical): CC1=C2C(=C3C(OC(=O)C3=C1OC)OC)COC(O2)(C)C
• SMILES (Isomeric): CC1=C2C(=C3[C@H](OC(=O)C3=C1OC)OC)COC(O2)(C)C
• InChI: InChI=1S/C15H18O6/c1-7-11-8(6-19-15(2,3)21-11)9-10(12(7)17-4)13(16)20-14(9)18-5/h14H,6H2,1-5H3/t14-/m0/s1
• InChI Key: XPZSMHBOTRYGIS-AWEZNQCLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₆
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.11033829 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9821	98.21%
Caco-2	+	0.7252	72.52%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6763	67.63%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9363	93.63%
OATP1B3 inhibitior	+	0.9675	96.75%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7710	77.10%
P-glycoprotein inhibitior	-	0.6845	68.45%
P-glycoprotein substrate	-	0.8211	82.11%
CYP3A4 substrate	+	0.6233	62.33%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8639	86.39%
CYP3A4 inhibition	+	0.5683	56.83%
CYP2C9 inhibition	+	0.6715	67.15%
CYP2C19 inhibition	+	0.7948	79.48%
CYP2D6 inhibition	-	0.7424	74.24%
CYP1A2 inhibition	+	0.8301	83.01%
CYP2C8 inhibition	-	0.7321	73.21%
CYP inhibitory promiscuity	+	0.6145	61.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5668	56.68%
Eye corrosion	-	0.9761	97.61%
Eye irritation	+	0.7743	77.43%
Skin irritation	-	0.7908	79.08%
Skin corrosion	-	0.9612	96.12%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4228	42.28%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7727	77.27%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6938	69.38%
Acute Oral Toxicity (c)	III	0.4960	49.60%
Estrogen receptor binding	+	0.8340	83.40%
Androgen receptor binding	-	0.5440	54.40%
Thyroid receptor binding	+	0.6836	68.36%
Glucocorticoid receptor binding	+	0.6950	69.50%
Aromatase binding	-	0.5876	58.76%
PPAR gamma	+	0.7946	79.46%
Honey bee toxicity	-	0.6963	69.63%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9665	96.65%

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	95.39%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.01%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.90%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.97%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.84%	93.99%
CHEMBL1871	P10275	Androgen Receptor	86.96%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.46%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.05%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.29%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.53%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.66%	96.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.48%	82.38%
CHEMBL4040	P28482	MAP kinase ERK2	82.09%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.56%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102306475
• LOTUS: LTS0159808
• wikiData: Q77516919