Mycosphine D

Details

• Internal ID: 197d56ac-02ae-47dc-86ae-55a0bab8b6a9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (5S,6S)-3-[(2S)-butan-2-yl]-6-ethyl-5-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one
• InChI: InChI=1S/C14H24O3/c1-6-9(3)10-8-11(15)14(4,7-2)13(16)12(10)17-5/h9,11,15H,6-8H2,1-5H3/t9-,11-,14-/m0/s1
• InChI Key: RPNVRNPUCWFLOZ-CHIMOYNISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₃
• Molecular Weight: 240.34 g/mol
• Exact Mass: 240.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 3
• 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	+	0.9971	99.71%
Caco-2	+	0.9237	92.37%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7661	76.61%
OATP2B1 inhibitior	-	0.8450	84.50%
OATP1B1 inhibitior	+	0.9150	91.50%
OATP1B3 inhibitior	+	0.9721	97.21%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8932	89.32%
P-glycoprotein inhibitior	-	0.9099	90.99%
P-glycoprotein substrate	-	0.7930	79.30%
CYP3A4 substrate	-	0.5123	51.23%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8372	83.72%
CYP3A4 inhibition	-	0.7925	79.25%
CYP2C9 inhibition	-	0.8659	86.59%
CYP2C19 inhibition	-	0.7555	75.55%
CYP2D6 inhibition	-	0.9268	92.68%
CYP1A2 inhibition	-	0.9093	90.93%
CYP2C8 inhibition	-	0.9554	95.54%
CYP inhibitory promiscuity	-	0.8939	89.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.5561	55.61%
Eye corrosion	-	0.9804	98.04%
Eye irritation	+	0.5963	59.63%
Skin irritation	-	0.5973	59.73%
Skin corrosion	-	0.9679	96.79%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4397	43.97%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5654	56.54%
skin sensitisation	+	0.5576	55.76%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5852	58.52%
Acute Oral Toxicity (c)	III	0.5926	59.26%
Estrogen receptor binding	-	0.7214	72.14%
Androgen receptor binding	-	0.7295	72.95%
Thyroid receptor binding	+	0.6142	61.42%
Glucocorticoid receptor binding	-	0.8720	87.20%
Aromatase binding	-	0.8786	87.86%
PPAR gamma	-	0.8070	80.70%
Honey bee toxicity	-	0.8669	86.69%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.77%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.16%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.55%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.18%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.31%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.10%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.90%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	84.86%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.06%	85.14%
CHEMBL299	P17252	Protein kinase C alpha	83.78%	98.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.84%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.45%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102443809
• LOTUS: LTS0047453
• wikiData: Q77378636