Myrotheciumone B

Details

• Internal ID: af0ef310-92dd-4822-929d-31a3116aeb0b
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (1R,2S,3R,5S)-3-hydroxy-2,3-dimethyl-6-oxabicyclo[3.2.0]heptan-7-one
• SMILES (Canonical): CC1C2C(CC1(C)O)OC2=O
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@H](C[C@@]1(C)O)OC2=O
• InChI: InChI=1S/C8H12O3/c1-4-6-5(11-7(6)9)3-8(4,2)10/h4-6,10H,3H2,1-2H3/t4-,5-,6+,8+/m0/s1
• InChI Key: SRAALVPFSJSJTL-LZCNBPATSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O₃
• Molecular Weight: 156.18 g/mol
• Exact Mass: 156.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.32
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9761	97.61%
Caco-2	-	0.5579	55.79%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5404	54.04%
OATP2B1 inhibitior	-	0.8457	84.57%
OATP1B1 inhibitior	+	0.9568	95.68%
OATP1B3 inhibitior	+	0.9547	95.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9497	94.97%
P-glycoprotein inhibitior	-	0.9672	96.72%
P-glycoprotein substrate	-	0.9221	92.21%
CYP3A4 substrate	-	0.5457	54.57%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8445	84.45%
CYP3A4 inhibition	-	0.9357	93.57%
CYP2C9 inhibition	-	0.9210	92.10%
CYP2C19 inhibition	-	0.8992	89.92%
CYP2D6 inhibition	-	0.9578	95.78%
CYP1A2 inhibition	-	0.8229	82.29%
CYP2C8 inhibition	-	0.9915	99.15%
CYP inhibitory promiscuity	-	0.9947	99.47%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.4585	45.85%
Eye corrosion	-	0.9383	93.83%
Eye irritation	-	0.6964	69.64%
Skin irritation	+	0.5942	59.42%
Skin corrosion	-	0.7120	71.20%
Ames mutagenesis	+	0.5163	51.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.8844	88.44%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6158	61.58%
skin sensitisation	-	0.6532	65.32%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5576	55.76%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7288	72.88%
Acute Oral Toxicity (c)	III	0.5534	55.34%
Estrogen receptor binding	-	0.7457	74.57%
Androgen receptor binding	-	0.7845	78.45%
Thyroid receptor binding	-	0.8641	86.41%
Glucocorticoid receptor binding	-	0.7768	77.68%
Aromatase binding	-	0.8678	86.78%
PPAR gamma	-	0.7531	75.31%
Honey bee toxicity	-	0.9242	92.42%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.4609	46.09%

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	89.92%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.77%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.24%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.26%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.40%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.22%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.20%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587672
• LOTUS: LTS0247930
• wikiData: Q77571671