Mitissiols B

Details

• Internal ID: 1405fb8b-447e-447f-a6e7-4d6fd2a291a4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1R,4E,7E,10S,11R)-10-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
• InChI: InChI=1S/C15H22O3/c1-10-6-5-8-15(4)13(18-15)12(17)14(2,3)9-7-11(10)16/h6-7,9,12-13,17H,5,8H2,1-4H3/b9-7+,10-6+/t12-,13-,15-/m1/s1
• InChI Key: RDLBMGQYIXTJNY-IGVCNYCUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• Mitibetaimol B
• Mitissimol B
• CHEMBL4206254
• CHEBI:225287
• (1R,4E,7E,10S,11R)-10-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
• InChI=1/C15H22O3/c1-10-6-5-8-15(4)13(18-15)12(17)14(2,3)9-7-11(10)16/h6-7,9,12-13,17H,5,8H2,1-4H3/b9-7+,10-6+/t12-,13-,15-/m1/s

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	+	0.7294	72.94%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5666	56.66%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9582	95.82%
OATP1B3 inhibitior	+	0.9759	97.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8327	83.27%
P-glycoprotein inhibitior	-	0.9347	93.47%
P-glycoprotein substrate	-	0.9109	91.09%
CYP3A4 substrate	+	0.5763	57.63%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.8651	86.51%
CYP3A4 inhibition	-	0.8217	82.17%
CYP2C9 inhibition	-	0.7233	72.33%
CYP2C19 inhibition	-	0.6534	65.34%
CYP2D6 inhibition	-	0.8985	89.85%
CYP1A2 inhibition	+	0.6358	63.58%
CYP2C8 inhibition	-	0.8974	89.74%
CYP inhibitory promiscuity	-	0.8966	89.66%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5187	51.87%
Eye corrosion	-	0.9752	97.52%
Eye irritation	-	0.8301	83.01%
Skin irritation	+	0.5817	58.17%
Skin corrosion	-	0.8658	86.58%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6907	69.07%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5930	59.30%
skin sensitisation	+	0.5093	50.93%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6691	66.91%
Acute Oral Toxicity (c)	III	0.6290	62.90%
Estrogen receptor binding	-	0.6726	67.26%
Androgen receptor binding	-	0.7238	72.38%
Thyroid receptor binding	-	0.5727	57.27%
Glucocorticoid receptor binding	-	0.5740	57.40%
Aromatase binding	-	0.6472	64.72%
PPAR gamma	-	0.6998	69.98%
Honey bee toxicity	-	0.9169	91.69%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7110	71.10%

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	91.16%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.08%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.08%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.58%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.32%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.11%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.05%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.83%	94.00%
CHEMBL2581	P07339	Cathepsin D	82.68%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.08%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.72%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	80.89%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15939725
• LOTUS: LTS0023295
• wikiData: Q77625000