Penicyclone B

Details

• Internal ID: 3345d31d-8f03-46d3-9df4-d4709370290d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
• IUPAC Name: (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]butanoic acid
• InChI: InChI=1S/C12H18O6/c1-6(11(16)17)3-4-12(18)8(13)5-7(2)9(14)10(12)15/h5-6,9-10,14-15,18H,3-4H2,1-2H3,(H,16,17)/t6-,9-,10-,12-/m1/s1
• InChI Key: KBOKFMMFNBVWFW-XYHAGOFUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₆
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.11033829 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -0.53
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• CHEMBL3741110
• DTXSID701037469
• 1820960-56-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8239	82.39%
Caco-2	-	0.7955	79.55%
Blood Brain Barrier	+	0.5355	53.55%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7920	79.20%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9133	91.33%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6929	69.29%
BSEP inhibitior	-	0.8767	87.67%
P-glycoprotein inhibitior	-	0.9815	98.15%
P-glycoprotein substrate	-	0.8150	81.50%
CYP3A4 substrate	-	0.5441	54.41%
CYP2C9 substrate	-	0.5754	57.54%
CYP2D6 substrate	-	0.9052	90.52%
CYP3A4 inhibition	-	0.9024	90.24%
CYP2C9 inhibition	-	0.8554	85.54%
CYP2C19 inhibition	-	0.8805	88.05%
CYP2D6 inhibition	-	0.8969	89.69%
CYP1A2 inhibition	-	0.9339	93.39%
CYP2C8 inhibition	-	0.9785	97.85%
CYP inhibitory promiscuity	-	0.9743	97.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8711	87.11%
Carcinogenicity (trinary)	Non-required	0.7057	70.57%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9471	94.71%
Skin irritation	-	0.5137	51.37%
Skin corrosion	-	0.8610	86.10%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6719	67.19%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6395	63.95%
skin sensitisation	-	0.6411	64.11%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7664	76.64%
Acute Oral Toxicity (c)	III	0.5242	52.42%
Estrogen receptor binding	-	0.4740	47.40%
Androgen receptor binding	-	0.5154	51.54%
Thyroid receptor binding	-	0.5113	51.13%
Glucocorticoid receptor binding	+	0.6183	61.83%
Aromatase binding	-	0.7372	73.72%
PPAR gamma	-	0.8304	83.04%
Honey bee toxicity	-	0.9394	93.94%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9333	93.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.41%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.40%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.27%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.48%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.72%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.45%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.65%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.75%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.49%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.23%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.19%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 127041090
• LOTUS: LTS0107581
• wikiData: Q77496755