Penicilleremophilane B

Details

• Internal ID: 63ce5367-e393-4597-afbb-02d48124970d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1S,2R,3R,9R)-3-hydroxy-2-methyl-9-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-6-en-8-one
• InChI: InChI=1S/C15H20O3/c1-9(2)15-7-14(8-18-15)10(3)12(16)5-4-11(14)6-13(15)17/h6,10,12,16H,1,4-5,7-8H2,2-3H3/t10-,12+,14-,15+/m0/s1
• InChI Key: MWUGOQTWDLZTTB-MMMKDXCPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.6458	64.58%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7958	79.58%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8987	89.87%
OATP1B3 inhibitior	+	0.9800	98.00%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5849	58.49%
BSEP inhibitior	-	0.8181	81.81%
P-glycoprotein inhibitior	-	0.9675	96.75%
P-glycoprotein substrate	-	0.8043	80.43%
CYP3A4 substrate	+	0.5818	58.18%
CYP2C9 substrate	-	0.7880	78.80%
CYP2D6 substrate	-	0.8600	86.00%
CYP3A4 inhibition	-	0.8033	80.33%
CYP2C9 inhibition	-	0.8300	83.00%
CYP2C19 inhibition	-	0.6925	69.25%
CYP2D6 inhibition	-	0.9104	91.04%
CYP1A2 inhibition	-	0.7780	77.80%
CYP2C8 inhibition	-	0.8819	88.19%
CYP inhibitory promiscuity	-	0.8924	89.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5613	56.13%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.8178	81.78%
Skin irritation	-	0.5724	57.24%
Skin corrosion	-	0.9282	92.82%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5811	58.11%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6834	68.34%
skin sensitisation	-	0.7950	79.50%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4839	48.39%
Acute Oral Toxicity (c)	IV	0.4571	45.71%
Estrogen receptor binding	-	0.7593	75.93%
Androgen receptor binding	+	0.6538	65.38%
Thyroid receptor binding	-	0.5907	59.07%
Glucocorticoid receptor binding	-	0.4794	47.94%
Aromatase binding	-	0.5955	59.55%
PPAR gamma	-	0.6602	66.02%
Honey bee toxicity	-	0.8587	85.87%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9754	97.54%

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	98.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.92%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.52%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.47%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.02%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.83%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.52%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.15%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.40%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.25%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.23%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.48%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.38%	92.94%
CHEMBL1951	P21397	Monoamine oxidase A	80.39%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132551963
• LOTUS: LTS0212905
• wikiData: Q77490483