Zosteropenilline F

Details

• Internal ID: 414464c5-91e6-44b6-9a4e-5609d662475d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: 1-[(1R,2S,4aR,5R,6S,8aS)-2,5-dihydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
• SMILES (Canonical): CC1CCC2C(C1O)C=CC(C2C(=O)CCO)(C)O
• SMILES (Isomeric): C[C@H]1CC[C@H]2[C@H]([C@@H]1O)C=C[C@]([C@@H]2C(=O)CCO)(C)O
• InChI: InChI=1S/C15H24O4/c1-9-3-4-10-11(14(9)18)5-7-15(2,19)13(10)12(17)6-8-16/h5,7,9-11,13-14,16,18-19H,3-4,6,8H2,1-2H3/t9-,10-,11+,13-,14+,15-/m0/s1
• InChI Key: MJFPXTRAOBFCPD-FYNNSYDNSA-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: 0.80
• Atomic LogP (AlogP): 0.90
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.5654	56.54%
Blood Brain Barrier	+	0.6240	62.40%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7474	74.74%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6212	62.12%
BSEP inhibitior	-	0.8918	89.18%
P-glycoprotein inhibitior	-	0.9496	94.96%
P-glycoprotein substrate	-	0.8145	81.45%
CYP3A4 substrate	+	0.5960	59.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8273	82.73%
CYP3A4 inhibition	-	0.6063	60.63%
CYP2C9 inhibition	-	0.8697	86.97%
CYP2C19 inhibition	-	0.9047	90.47%
CYP2D6 inhibition	-	0.9414	94.14%
CYP1A2 inhibition	-	0.7118	71.18%
CYP2C8 inhibition	-	0.6949	69.49%
CYP inhibitory promiscuity	-	0.9112	91.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6799	67.99%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.9746	97.46%
Skin irritation	-	0.6052	60.52%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.6878	68.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.6598	65.98%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8386	83.86%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6280	62.80%
Acute Oral Toxicity (c)	III	0.7134	71.34%
Estrogen receptor binding	-	0.5378	53.78%
Androgen receptor binding	-	0.5288	52.88%
Thyroid receptor binding	+	0.5867	58.67%
Glucocorticoid receptor binding	-	0.4643	46.43%
Aromatase binding	-	0.7128	71.28%
PPAR gamma	-	0.7250	72.50%
Honey bee toxicity	-	0.8843	88.43%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6014	60.14%
Fish aquatic toxicity	+	0.9267	92.67%

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	99.92%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.43%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.62%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	86.55%	95.93%
CHEMBL2581	P07339	Cathepsin D	86.47%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.34%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.67%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.95%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.86%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590442
• LOTUS: LTS0214214
• wikiData: Q105165386