Mitissimol E

Details

• Internal ID: 9015be21-d62a-44e8-8287-57592e469b96
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 3,11-dihydroxy-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.04,6]tridec-8-en-7-one
• InChI: InChI=1S/C15H22O5/c1-13(2)6-5-9(17)15(4)11(20-15)8(16)7-14(3)12(19-14)10(13)18/h5-6,8,10-12,16,18H,7H2,1-4H3
• InChI Key: JDLWCESRBYFMCS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 82.60 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.58
• H-Bond Acceptor: 5
• 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	+	0.9592	95.92%
Caco-2	+	0.5291	52.91%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4843	48.43%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9346	93.46%
OATP1B3 inhibitior	+	0.9634	96.34%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8918	89.18%
P-glycoprotein inhibitior	-	0.9044	90.44%
P-glycoprotein substrate	-	0.8674	86.74%
CYP3A4 substrate	+	0.5712	57.12%
CYP2C9 substrate	-	0.8105	81.05%
CYP2D6 substrate	-	0.8481	84.81%
CYP3A4 inhibition	-	0.7515	75.15%
CYP2C9 inhibition	-	0.8873	88.73%
CYP2C19 inhibition	-	0.8414	84.14%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	-	0.7496	74.96%
CYP2C8 inhibition	-	0.9649	96.49%
CYP inhibitory promiscuity	-	0.9474	94.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4573	45.73%
Eye corrosion	-	0.9766	97.66%
Eye irritation	-	0.9408	94.08%
Skin irritation	-	0.6001	60.01%
Skin corrosion	-	0.8759	87.59%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8130	81.30%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5967	59.67%
skin sensitisation	-	0.6218	62.18%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5666	56.66%
Acute Oral Toxicity (c)	III	0.5036	50.36%
Estrogen receptor binding	+	0.5871	58.71%
Androgen receptor binding	-	0.4827	48.27%
Thyroid receptor binding	+	0.5596	55.96%
Glucocorticoid receptor binding	+	0.6957	69.57%
Aromatase binding	-	0.5154	51.54%
PPAR gamma	-	0.6397	63.97%
Honey bee toxicity	-	0.9005	90.05%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.4722	47.22%

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	96.45%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.84%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.16%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.26%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.45%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.10%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.01%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.94%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.90%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.34%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73231463
• LOTUS: LTS0234985
• wikiData: Q75062797