Repraesentin B

Details

• Internal ID: e31feca3-abfb-4640-9c52-c04ba2e8e06f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: (1R,2S,4S,6S,8S)-4-(hydroxymethyl)-1,4,8-trimethyltricyclo[6.2.1.02,6]undecan-11-one
• InChI: InChI=1S/C15H24O2/c1-13(9-16)6-10-7-14(2)4-5-15(3,12(14)17)11(10)8-13/h10-11,16H,4-9H2,1-3H3/t10-,11-,13-,14-,15+/m0/s1
• InChI Key: DPURLFMGBJOYKI-IXDBCEGASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (1R,2S,4S,6S,8S)-4-(hydroxymethyl)-1,4,8-trimethyltricyclo[6.2.1.02,6]undecan-11-one
• (1R,2S,4S,6S,8S)-4-(hydroxymethyl)-1,4,8-trimethyltricyclo(6.2.1.02,6)undecan-11-one
• RefChem:930658
• (1S,2S,4S,6S,8R)-4-(hydroxymethyl)-1,4,8-trimethyltricyclo(6.2.1.02,6)undecan-11-one
• CHEBI:223916

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8047	80.47%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5527	55.27%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9511	95.11%
OATP1B3 inhibitior	+	0.9233	92.33%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5564	55.64%
BSEP inhibitior	-	0.8506	85.06%
P-glycoprotein inhibitior	-	0.9630	96.30%
P-glycoprotein substrate	-	0.8909	89.09%
CYP3A4 substrate	+	0.5417	54.17%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7470	74.70%
CYP3A4 inhibition	-	0.7939	79.39%
CYP2C9 inhibition	-	0.6650	66.50%
CYP2C19 inhibition	-	0.8879	88.79%
CYP2D6 inhibition	-	0.9400	94.00%
CYP1A2 inhibition	-	0.5431	54.31%
CYP2C8 inhibition	-	0.9216	92.16%
CYP inhibitory promiscuity	-	0.9492	94.92%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6776	67.76%
Eye corrosion	-	0.9601	96.01%
Eye irritation	-	0.7173	71.73%
Skin irritation	-	0.7008	70.08%
Skin corrosion	-	0.9704	97.04%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6359	63.59%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5260	52.60%
skin sensitisation	-	0.5792	57.92%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4653	46.53%
Acute Oral Toxicity (c)	III	0.7230	72.30%
Estrogen receptor binding	-	0.5596	55.96%
Androgen receptor binding	-	0.5574	55.74%
Thyroid receptor binding	+	0.5308	53.08%
Glucocorticoid receptor binding	-	0.5220	52.20%
Aromatase binding	-	0.6028	60.28%
PPAR gamma	-	0.8434	84.34%
Honey bee toxicity	-	0.8795	87.95%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9289	92.89%

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	93.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.22%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.15%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.61%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.00%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.70%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.94%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.43%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.40%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.30%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102462119
• LOTUS: LTS0086541
• wikiData: Q77573237