Zosteropenilline G

Details

• Internal ID: 7c42cd3c-f28b-458f-9822-191f43b422e2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
• SMILES (Canonical): CC1CCC2C(C1)C=CC(C2C(=O)CCO)(C)O
• SMILES (Isomeric): C[C@H]1CC[C@H]2[C@H](C1)C=C[C@@]([C@@H]2C(=O)CCO)(C)O
• InChI: InChI=1S/C15H24O3/c1-10-3-4-12-11(9-10)5-7-15(2,18)14(12)13(17)6-8-16/h5,7,10-12,14,16,18H,3-4,6,8-9H2,1-2H3/t10-,11-,12-,14-,15+/m0/s1
• InChI Key: NBLHPDDCCAOCHQ-ZCRGAIPPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.8032	80.32%
Blood Brain Barrier	+	0.5855	58.55%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7269	72.69%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9060	90.60%
OATP1B3 inhibitior	+	0.9610	96.10%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5885	58.85%
BSEP inhibitior	-	0.8438	84.38%
P-glycoprotein inhibitior	-	0.9547	95.47%
P-glycoprotein substrate	-	0.8393	83.93%
CYP3A4 substrate	+	0.5814	58.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8328	83.28%
CYP3A4 inhibition	-	0.6938	69.38%
CYP2C9 inhibition	-	0.8298	82.98%
CYP2C19 inhibition	-	0.8762	87.62%
CYP2D6 inhibition	-	0.9329	93.29%
CYP1A2 inhibition	-	0.6617	66.17%
CYP2C8 inhibition	-	0.7400	74.00%
CYP inhibitory promiscuity	-	0.8794	87.94%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6390	63.90%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9541	95.41%
Skin irritation	-	0.5713	57.13%
Skin corrosion	-	0.9659	96.59%
Ames mutagenesis	-	0.7278	72.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5351	53.51%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5484	54.84%
skin sensitisation	-	0.7944	79.44%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4802	48.02%
Acute Oral Toxicity (c)	III	0.7695	76.95%
Estrogen receptor binding	-	0.6514	65.14%
Androgen receptor binding	-	0.5094	50.94%
Thyroid receptor binding	+	0.5228	52.28%
Glucocorticoid receptor binding	-	0.4757	47.57%
Aromatase binding	-	0.5903	59.03%
PPAR gamma	-	0.7228	72.28%
Honey bee toxicity	-	0.8954	89.54%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5745	57.45%
Fish aquatic toxicity	+	0.9538	95.38%

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	98.16%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.26%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.45%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.86%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.32%	100.00%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.74%	95.27%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590443
• LOTUS: LTS0062775
• wikiData: Q105176834