Mitissimol G

Details

• Internal ID: c929d1ed-c4a5-4950-91ff-dae321b4b9be
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: (1R,2S,4E,7S,9R,11R)-2,7,9-trihydroxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-one
• SMILES (Canonical): CC1(C=CC(=O)C(CC(CC2(C(C1O)O2)C)O)(C)O)C
• SMILES (Isomeric): C[C@@]12C[C@@H](C[C@](C(=O)/C=C/C([C@@H]([C@H]1O2)O)(C)C)(C)O)O
• InChI: InChI=1S/C15H24O5/c1-13(2)6-5-10(17)14(3,19)7-9(16)8-15(4)12(20-15)11(13)18/h5-6,9,11-12,16,18-19H,7-8H2,1-4H3/b6-5+/t9-,11-,12-,14+,15-/m1/s1
• InChI Key: SSBCAWGUNPCQOK-QFKJDBPDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₅
• Molecular Weight: 284.35 g/mol
• Exact Mass: 284.16237386 g/mol
• Topological Polar Surface Area (TPSA): 90.30 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.56
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9288	92.88%
Caco-2	+	0.5554	55.54%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.3913	39.13%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9366	93.66%
OATP1B3 inhibitior	+	0.9706	97.06%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6876	68.76%
P-glycoprotein inhibitior	-	0.9357	93.57%
P-glycoprotein substrate	-	0.8493	84.93%
CYP3A4 substrate	+	0.5479	54.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8590	85.90%
CYP3A4 inhibition	-	0.5342	53.42%
CYP2C9 inhibition	-	0.8540	85.40%
CYP2C19 inhibition	-	0.8128	81.28%
CYP2D6 inhibition	-	0.9135	91.35%
CYP1A2 inhibition	-	0.6825	68.25%
CYP2C8 inhibition	-	0.9420	94.20%
CYP inhibitory promiscuity	-	0.9159	91.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5185	51.85%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.9081	90.81%
Skin irritation	-	0.5996	59.96%
Skin corrosion	-	0.8698	86.98%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7817	78.17%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	-	0.6243	62.43%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5380	53.80%
Estrogen receptor binding	+	0.6263	62.63%
Androgen receptor binding	-	0.5787	57.87%
Thyroid receptor binding	+	0.6841	68.41%
Glucocorticoid receptor binding	+	0.6935	69.35%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.7339	73.39%
Honey bee toxicity	-	0.9101	91.01%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.4768	47.68%

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	94.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.83%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.53%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.44%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.86%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.00%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.58%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.57%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.57%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.19%	99.23%
CHEMBL4208	P20618	Proteasome component C5	80.17%	90.00%

Plants that contains it

• Anastatica hierochuntica
• Maclura cochinchinensis

Cross-Links

• PubChem: 102380141
• NPASS: NPC114888