Mycosphine C

Details

• Internal ID: e5ad2de9-ec8c-4812-874f-f48f8caed0e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione
• InChI: InChI=1S/C15H22O4/c1-6-9(3)11-10(8-16)13(17)15(4,7-2)14(18)12(11)19-5/h8-9,16H,6-7H2,1-5H3/t9-,15-/m0/s1
• InChI Key: HZQUMPOZBMYWDA-VFZGTOFNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	+	0.7929	79.29%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7932	79.32%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.8924	89.24%
OATP1B3 inhibitior	+	0.9591	95.91%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8360	83.60%
P-glycoprotein inhibitior	-	0.8916	89.16%
P-glycoprotein substrate	-	0.9051	90.51%
CYP3A4 substrate	-	0.5545	55.45%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8757	87.57%
CYP3A4 inhibition	-	0.8171	81.71%
CYP2C9 inhibition	-	0.8913	89.13%
CYP2C19 inhibition	-	0.8135	81.35%
CYP2D6 inhibition	-	0.8838	88.38%
CYP1A2 inhibition	-	0.9187	91.87%
CYP2C8 inhibition	-	0.9201	92.01%
CYP inhibitory promiscuity	-	0.8627	86.27%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7340	73.40%
Carcinogenicity (trinary)	Non-required	0.5789	57.89%
Eye corrosion	-	0.9444	94.44%
Eye irritation	+	0.6826	68.26%
Skin irritation	-	0.6766	67.66%
Skin corrosion	-	0.9672	96.72%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6804	68.04%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5032	50.32%
skin sensitisation	+	0.5427	54.27%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5706	57.06%
Acute Oral Toxicity (c)	III	0.5731	57.31%
Estrogen receptor binding	-	0.5159	51.59%
Androgen receptor binding	-	0.4880	48.80%
Thyroid receptor binding	+	0.5815	58.15%
Glucocorticoid receptor binding	-	0.8824	88.24%
Aromatase binding	-	0.8309	83.09%
PPAR gamma	-	0.8031	80.31%
Honey bee toxicity	-	0.8901	89.01%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9267	92.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.59%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.63%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.02%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.70%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.40%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	84.33%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	82.07%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.38%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588015
• LOTUS: LTS0207888
• wikiData: Q105035799