Periconianone A

Details

• Internal ID: ee4070ac-ab96-4bcb-909b-edfa3371a0bb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione
• SMILES (Canonical): CC1C(C2(C(=O)C=CC3=CC(=O)C1(CC32C)O)C)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@]2(C(=O)C=CC3=CC(=O)[C@]1(C[C@@]32C)O)C)O
• InChI: InChI=1S/C15H18O4/c1-8-12(18)14(3)10(16)5-4-9-6-11(17)15(8,19)7-13(9,14)2/h4-6,8,12,18-19H,7H2,1-3H3/t8-,12-,13+,14+,15-/m1/s1
• InChI Key: MSRGDMDGTXGRPI-LXGAMWPLSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.78
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL3751873

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.7352	73.52%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6189	61.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9268	92.68%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9033	90.33%
P-glycoprotein inhibitior	-	0.9666	96.66%
P-glycoprotein substrate	-	0.7432	74.32%
CYP3A4 substrate	+	0.5473	54.73%
CYP2C9 substrate	-	0.8363	83.63%
CYP2D6 substrate	-	0.8900	89.00%
CYP3A4 inhibition	-	0.6187	61.87%
CYP2C9 inhibition	-	0.8713	87.13%
CYP2C19 inhibition	-	0.8571	85.71%
CYP2D6 inhibition	-	0.8522	85.22%
CYP1A2 inhibition	-	0.8414	84.14%
CYP2C8 inhibition	-	0.9553	95.53%
CYP inhibitory promiscuity	-	0.8296	82.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9611	96.11%
Carcinogenicity (trinary)	Non-required	0.5443	54.43%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8944	89.44%
Skin irritation	+	0.5518	55.18%
Skin corrosion	-	0.9084	90.84%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6878	68.78%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.7085	70.85%
skin sensitisation	-	0.6717	67.17%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5289	52.89%
Acute Oral Toxicity (c)	I	0.3620	36.20%
Estrogen receptor binding	+	0.5495	54.95%
Androgen receptor binding	+	0.6746	67.46%
Thyroid receptor binding	+	0.5233	52.33%
Glucocorticoid receptor binding	-	0.6888	68.88%
Aromatase binding	-	0.6454	64.54%
PPAR gamma	-	0.6077	60.77%
Honey bee toxicity	-	0.9428	94.28%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9599	95.99%

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	94.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.68%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.14%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.94%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.87%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.49%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.91%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102231298
• LOTUS: LTS0139919
• wikiData: Q77519475