Mycosporulone

Details

• Internal ID: c1dd698e-1a38-4a1e-ab1d-9d9c765bc63c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (5S,6R,10S)-6-hydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione
• SMILES (Canonical): CC1C=CC(=O)C(C12C(=O)C(=C)OC2=O)O
• SMILES (Isomeric): C[C@H]1C=CC(=O)[C@@H]([C@]12C(=O)C(=C)OC2=O)O
• InChI: InChI=1S/C11H10O5/c1-5-3-4-7(12)9(14)11(5)8(13)6(2)16-10(11)15/h3-5,9,14H,2H2,1H3/t5-,9-,11+/m0/s1
• InChI Key: GBBAMXSZPPEWFS-RCPFJQLFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₅
• Molecular Weight: 222.19 g/mol
• Exact Mass: 222.05282342 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -0.25
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• (5S,6R,10S)-6-hydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9666	96.66%
Caco-2	-	0.7370	73.70%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6838	68.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8866	88.66%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9491	94.91%
P-glycoprotein inhibitior	-	0.9284	92.84%
P-glycoprotein substrate	-	0.8945	89.45%
CYP3A4 substrate	-	0.5179	51.79%
CYP2C9 substrate	-	0.8185	81.85%
CYP2D6 substrate	-	0.8934	89.34%
CYP3A4 inhibition	-	0.8696	86.96%
CYP2C9 inhibition	-	0.9694	96.94%
CYP2C19 inhibition	-	0.9381	93.81%
CYP2D6 inhibition	-	0.9734	97.34%
CYP1A2 inhibition	-	0.8974	89.74%
CYP2C8 inhibition	-	0.9050	90.50%
CYP inhibitory promiscuity	-	0.9524	95.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Non-required	0.4555	45.55%
Eye corrosion	-	0.8462	84.62%
Eye irritation	+	0.7109	71.09%
Skin irritation	+	0.6122	61.22%
Skin corrosion	-	0.7309	73.09%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9043	90.43%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6131	61.31%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6177	61.77%
Acute Oral Toxicity (c)	III	0.5952	59.52%
Estrogen receptor binding	-	0.5967	59.67%
Androgen receptor binding	-	0.6054	60.54%
Thyroid receptor binding	-	0.7116	71.16%
Glucocorticoid receptor binding	-	0.8230	82.30%
Aromatase binding	-	0.6997	69.97%
PPAR gamma	-	0.6250	62.50%
Honey bee toxicity	-	0.9174	91.74%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5449	54.49%
Fish aquatic toxicity	+	0.9343	93.43%

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	90.64%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.75%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.49%	99.23%
CHEMBL4530	P00488	Coagulation factor XIII	83.76%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.37%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.01%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.13%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.26%	86.00%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 10443518
• LOTUS: LTS0021990
• wikiData: Q105383241