Fusaraisochromenone

Details

• Internal ID: 1d5052d2-533f-49ba-8b38-93a698cd904c
• Taxonomy: Organoheterocyclic compounds > Azaphilones
• IUPAC Name: (6R,7R)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one
• SMILES (Canonical): CC1CC2=C(CO1)C(=O)C(C(C2)O)(C)O
• SMILES (Isomeric): CC1CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)O
• InChI: InChI=1S/C11H16O4/c1-6-3-7-4-9(12)11(2,14)10(13)8(7)5-15-6/h6,9,12,14H,3-5H2,1-2H3/t6?,9-,11-/m1/s1
• InChI Key: WUTMPUKLLJPVCV-AVKXNVNWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₄
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 0.18
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9746	97.46%
Caco-2	+	0.5725	57.25%
Blood Brain Barrier	-	0.6572	65.72%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7723	77.23%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.9330	93.30%
OATP1B3 inhibitior	+	0.9688	96.88%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9302	93.02%
BSEP inhibitior	-	0.9343	93.43%
P-glycoprotein inhibitior	-	0.9645	96.45%
P-glycoprotein substrate	-	0.8577	85.77%
CYP3A4 substrate	+	0.5191	51.91%
CYP2C9 substrate	-	0.7883	78.83%
CYP2D6 substrate	-	0.8439	84.39%
CYP3A4 inhibition	-	0.7691	76.91%
CYP2C9 inhibition	-	0.8664	86.64%
CYP2C19 inhibition	-	0.8188	81.88%
CYP2D6 inhibition	-	0.8652	86.52%
CYP1A2 inhibition	-	0.6579	65.79%
CYP2C8 inhibition	-	0.9733	97.33%
CYP inhibitory promiscuity	-	0.9440	94.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5730	57.30%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.7632	76.32%
Skin irritation	-	0.5923	59.23%
Skin corrosion	-	0.9317	93.17%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4725	47.25%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.7357	73.57%
skin sensitisation	-	0.8244	82.44%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5132	51.32%
Acute Oral Toxicity (c)	III	0.5326	53.26%
Estrogen receptor binding	-	0.6825	68.25%
Androgen receptor binding	-	0.7134	71.34%
Thyroid receptor binding	-	0.6317	63.17%
Glucocorticoid receptor binding	-	0.5589	55.89%
Aromatase binding	-	0.8297	82.97%
PPAR gamma	-	0.6321	63.21%
Honey bee toxicity	-	0.8442	84.42%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9382	93.82%

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	93.93%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.98%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.35%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.97%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.35%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.04%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.91%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.36%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.56%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.33%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.24%	99.23%

Plants that contains it

• Aframomum aulacocarpos

Cross-Links

• PubChem: 132566876
• LOTUS: LTS0182298
• wikiData: Q105345712