Myxostiol

Details

• Internal ID: ab9db19a-2aa5-4c46-bd5b-64debc2e0951
• Taxonomy: Organoheterocyclic compounds > Azaphilones
• IUPAC Name: (7R,8R,8aS)-7,8-dihydroxy-3,4,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one
• SMILES (Canonical): CC1=C(OCC2C1=CC(=O)C(C2O)(C)O)C
• SMILES (Isomeric): CC1=C(OC[C@@H]2C1=CC(=O)[C@]([C@@H]2O)(C)O)C
• InChI: InChI=1S/C12H16O4/c1-6-7(2)16-5-9-8(6)4-10(13)12(3,15)11(9)14/h4,9,11,14-15H,5H2,1-3H3/t9-,11-,12+/m1/s1
• InChI Key: SFZUIGFAXCQTLI-JLLWLGSASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): 0.55
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• (7R,8R,8aS)-7,8-dihydroxy-3,4,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9658	96.58%
Caco-2	-	0.5272	52.72%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7373	73.73%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9391	93.91%
OATP1B3 inhibitior	+	0.9588	95.88%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8042	80.42%
P-glycoprotein inhibitior	-	0.9556	95.56%
P-glycoprotein substrate	-	0.8904	89.04%
CYP3A4 substrate	+	0.5267	52.67%
CYP2C9 substrate	-	0.7867	78.67%
CYP2D6 substrate	-	0.8785	87.85%
CYP3A4 inhibition	-	0.9021	90.21%
CYP2C9 inhibition	-	0.7487	74.87%
CYP2C19 inhibition	-	0.7450	74.50%
CYP2D6 inhibition	-	0.8672	86.72%
CYP1A2 inhibition	+	0.5306	53.06%
CYP2C8 inhibition	-	0.9584	95.84%
CYP inhibitory promiscuity	-	0.8100	81.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6139	61.39%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8981	89.81%
Skin irritation	-	0.5953	59.53%
Skin corrosion	-	0.9314	93.14%
Ames mutagenesis	+	0.6346	63.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5482	54.82%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.5449	54.49%
skin sensitisation	-	0.7815	78.15%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6498	64.98%
Acute Oral Toxicity (c)	III	0.5540	55.40%
Estrogen receptor binding	-	0.5850	58.50%
Androgen receptor binding	+	0.5593	55.93%
Thyroid receptor binding	-	0.5143	51.43%
Glucocorticoid receptor binding	-	0.6267	62.67%
Aromatase binding	-	0.8041	80.41%
PPAR gamma	-	0.5893	58.93%
Honey bee toxicity	-	0.9137	91.37%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9085	90.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.34%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.33%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.98%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.51%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.99%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.61%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.08%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.45%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.26%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.86%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.68%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11770096
• LOTUS: LTS0114017
• wikiData: Q105252173