Repraesentin F

Details

• Internal ID: 5029015a-f7a7-49dc-9873-67e66671b876
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: 1-[(1S,2R,5R,6R,7R,9S)-5-hydroxy-9-(hydroxymethyl)-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone
• InChI: InChI=1S/C15H24O3/c1-9(17)12-10-6-13(2,8-16)7-11(10)14(3)4-5-15(12,14)18/h10-12,16,18H,4-8H2,1-3H3/t10-,11+,12-,13+,14-,15-/m1/s1
• InChI Key: OIVNIOHZMJLJMA-ARSDKDGVSA-N
• Popularity: 3 references 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: 1.60
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.7250	72.50%
Blood Brain Barrier	+	0.7635	76.35%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5766	57.66%
OATP2B1 inhibitior	-	0.8490	84.90%
OATP1B1 inhibitior	+	0.9391	93.91%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5566	55.66%
BSEP inhibitior	-	0.8028	80.28%
P-glycoprotein inhibitior	-	0.9140	91.40%
P-glycoprotein substrate	-	0.8669	86.69%
CYP3A4 substrate	+	0.6029	60.29%
CYP2C9 substrate	-	0.8472	84.72%
CYP2D6 substrate	-	0.8137	81.37%
CYP3A4 inhibition	-	0.8118	81.18%
CYP2C9 inhibition	-	0.6502	65.02%
CYP2C19 inhibition	-	0.8572	85.72%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	-	0.6088	60.88%
CYP2C8 inhibition	-	0.8455	84.55%
CYP inhibitory promiscuity	-	0.9659	96.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6372	63.72%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.8784	87.84%
Skin irritation	-	0.6113	61.13%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	-	0.7615	76.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.6340	63.40%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5552	55.52%
skin sensitisation	-	0.8221	82.21%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6052	60.52%
Acute Oral Toxicity (c)	III	0.5819	58.19%
Estrogen receptor binding	+	0.7300	73.00%
Androgen receptor binding	+	0.6416	64.16%
Thyroid receptor binding	+	0.5664	56.64%
Glucocorticoid receptor binding	+	0.6306	63.06%
Aromatase binding	-	0.6030	60.30%
PPAR gamma	-	0.7255	72.55%
Honey bee toxicity	-	0.8126	81.26%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.7966	79.66%

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	98.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.63%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.28%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.43%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.66%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.02%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.63%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.84%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.82%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.91%	89.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586619
• LOTUS: LTS0094232
• wikiData: Q77510440