Zosteropenilline J

Details

• Internal ID: d52920a7-9f15-4183-aad4-727d61dcd61f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
• SMILES (Canonical): CC1(C=CC2CC(CCC2C1C(=O)CCO)CO)O
• SMILES (Isomeric): C[C@]1(C=C[C@H]2C[C@H](CC[C@@H]2[C@H]1C(=O)CCO)CO)O
• InChI: InChI=1S/C15H24O4/c1-15(19)6-4-11-8-10(9-17)2-3-12(11)14(15)13(18)5-7-16/h4,6,10-12,14,16-17,19H,2-3,5,7-9H2,1H3/t10-,11-,12-,14-,15+/m0/s1
• InChI Key: FATQFNFWBMQXKG-ZCRGAIPPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.90
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9793	97.93%
Caco-2	+	0.5730	57.30%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8187	81.87%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8955	89.55%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6537	65.37%
BSEP inhibitior	-	0.8696	86.96%
P-glycoprotein inhibitior	-	0.9434	94.34%
P-glycoprotein substrate	-	0.8210	82.10%
CYP3A4 substrate	+	0.5803	58.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8328	83.28%
CYP3A4 inhibition	-	0.8079	80.79%
CYP2C9 inhibition	-	0.8950	89.50%
CYP2C19 inhibition	-	0.7962	79.62%
CYP2D6 inhibition	-	0.9273	92.73%
CYP1A2 inhibition	-	0.8185	81.85%
CYP2C8 inhibition	-	0.6228	62.28%
CYP inhibitory promiscuity	-	0.9258	92.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6188	61.88%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9474	94.74%
Skin irritation	-	0.7334	73.34%
Skin corrosion	-	0.9707	97.07%
Ames mutagenesis	-	0.6978	69.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4939	49.39%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5493	54.93%
skin sensitisation	-	0.8495	84.95%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5521	55.21%
Acute Oral Toxicity (c)	III	0.7165	71.65%
Estrogen receptor binding	+	0.7429	74.29%
Androgen receptor binding	-	0.5082	50.82%
Thyroid receptor binding	-	0.5279	52.79%
Glucocorticoid receptor binding	+	0.5889	58.89%
Aromatase binding	-	0.5572	55.72%
PPAR gamma	-	0.7014	70.14%
Honey bee toxicity	-	0.8720	87.20%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6145	61.45%
Fish aquatic toxicity	+	0.8012	80.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.31%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.59%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.21%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.42%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.06%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.19%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.78%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.39%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590434
• LOTUS: LTS0236373
• wikiData: Q104992426