Mycosphine B

Details

• Internal ID: 0a0f0606-3333-4f69-b384-c2a495aa17a0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-[(2-hydroxyethylamino)methylidene]-4-methoxy-2-methylcyclohex-4-ene-1,3-dione
• InChI: InChI=1S/C17H27NO4/c1-6-11(3)13-12(10-18-8-9-19)15(20)17(4,7-2)16(21)14(13)22-5/h10-11,18-19H,6-9H2,1-5H3/t11-,17-/m0/s1
• InChI Key: JDAOAPPGBLJFBL-GTNSWQLSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₇NO₄
• Molecular Weight: 309.40 g/mol
• Exact Mass: 309.19400834 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 1.97
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9120	91.20%
Caco-2	+	0.7358	73.58%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7535	75.35%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.8585	85.85%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8027	80.27%
P-glycoprotein inhibitior	-	0.8401	84.01%
P-glycoprotein substrate	-	0.6308	63.08%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8301	83.01%
CYP3A4 inhibition	-	0.7107	71.07%
CYP2C9 inhibition	-	0.8615	86.15%
CYP2C19 inhibition	-	0.8562	85.62%
CYP2D6 inhibition	-	0.8854	88.54%
CYP1A2 inhibition	-	0.8032	80.32%
CYP2C8 inhibition	-	0.8730	87.30%
CYP inhibitory promiscuity	-	0.9288	92.88%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7911	79.11%
Carcinogenicity (trinary)	Non-required	0.6234	62.34%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.9300	93.00%
Skin irritation	-	0.7506	75.06%
Skin corrosion	-	0.9227	92.27%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7935	79.35%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.5210	52.10%
skin sensitisation	-	0.7888	78.88%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7386	73.86%
Acute Oral Toxicity (c)	III	0.6649	66.49%
Estrogen receptor binding	-	0.6274	62.74%
Androgen receptor binding	+	0.5309	53.09%
Thyroid receptor binding	+	0.6574	65.74%
Glucocorticoid receptor binding	-	0.8215	82.15%
Aromatase binding	-	0.7972	79.72%
PPAR gamma	-	0.6524	65.24%
Honey bee toxicity	-	0.9066	90.66%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.8262	82.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.10%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.99%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.23%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.93%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.71%	94.73%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.42%	92.88%
CHEMBL4072	P07858	Cathepsin B	84.64%	93.67%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.12%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	81.88%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	81.22%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585945
• LOTUS: LTS0031390
• wikiData: Q77495331