Mitissimolone

Details

• Internal ID: 3d927739-a264-4a96-8512-cc7d8a5eeff0
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (2S,3aR,4S,6R,8S,8aR)-2,8-dihydroxy-3a,6-dimethyl-4-(2-methylprop-1-enyl)-3,4,6,7,8,8a-hexahydro-2H-cyclohepta[b]furan-5-one
• SMILES (Canonical): CC1CC(C2C(CC(O2)O)(C(C1=O)C=C(C)C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@H]2[C@](C[C@H](O2)O)([C@@H](C1=O)C=C(C)C)C)O
• InChI: InChI=1S/C15H24O4/c1-8(2)5-10-13(18)9(3)6-11(16)14-15(10,4)7-12(17)19-14/h5,9-12,14,16-17H,6-7H2,1-4H3/t9-,10-,11+,12+,14+,15-/m1/s1
• InChI Key: IYJNAERMIXQHEJ-BBEFNTSISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9750	97.50%
Caco-2	+	0.7412	74.12%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5685	56.85%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9100	91.00%
OATP1B3 inhibitior	+	0.9534	95.34%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9066	90.66%
P-glycoprotein inhibitior	-	0.8771	87.71%
P-glycoprotein substrate	-	0.8245	82.45%
CYP3A4 substrate	+	0.5974	59.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8215	82.15%
CYP3A4 inhibition	-	0.8260	82.60%
CYP2C9 inhibition	-	0.8479	84.79%
CYP2C19 inhibition	-	0.7931	79.31%
CYP2D6 inhibition	-	0.9299	92.99%
CYP1A2 inhibition	-	0.7208	72.08%
CYP2C8 inhibition	-	0.9484	94.84%
CYP inhibitory promiscuity	-	0.8779	87.79%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9417	94.17%
Carcinogenicity (trinary)	Non-required	0.4637	46.37%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.9400	94.00%
Skin irritation	-	0.5596	55.96%
Skin corrosion	-	0.9048	90.48%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5873	58.73%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5107	51.07%
skin sensitisation	-	0.6244	62.44%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7281	72.81%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6799	67.99%
Acute Oral Toxicity (c)	III	0.4723	47.23%
Estrogen receptor binding	-	0.6471	64.71%
Androgen receptor binding	+	0.5610	56.10%
Thyroid receptor binding	-	0.5134	51.34%
Glucocorticoid receptor binding	-	0.7108	71.08%
Aromatase binding	-	0.7245	72.45%
PPAR gamma	-	0.6709	67.09%
Honey bee toxicity	-	0.6814	68.14%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9171	91.71%

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	96.52%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.59%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.57%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.20%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.10%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.06%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.10%	97.25%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	84.93%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.91%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.17%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.95%	94.45%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.12%	95.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44541566
• LOTUS: LTS0241534
• wikiData: Q77423287