Kessanol

Details

• Internal ID: 6e4024a8-0841-43d9-9577-098189068feb
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,5R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-ol
• InChI: InChI=1S/C15H26O2/c1-9-5-6-11-10(9)7-12-13(16)8-15(11,4)17-14(12,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10?,11?,12?,13+,15-/m1/s1
• InChI Key: SCYYILSHQOYTTA-ZDZRRZEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• SCYYILSHQOYTTA-ZDZRRZEOSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.7400	74.00%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5313	53.13%
OATP2B1 inhibitior	-	0.8473	84.73%
OATP1B1 inhibitior	+	0.9219	92.19%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9222	92.22%
P-glycoprotein inhibitior	-	0.9296	92.96%
P-glycoprotein substrate	-	0.7500	75.00%
CYP3A4 substrate	+	0.6385	63.85%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.6839	68.39%
CYP3A4 inhibition	-	0.9489	94.89%
CYP2C9 inhibition	-	0.8201	82.01%
CYP2C19 inhibition	-	0.8123	81.23%
CYP2D6 inhibition	-	0.9559	95.59%
CYP1A2 inhibition	-	0.6835	68.35%
CYP2C8 inhibition	-	0.7020	70.20%
CYP inhibitory promiscuity	-	0.9865	98.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6675	66.75%
Eye corrosion	-	0.9481	94.81%
Eye irritation	-	0.5133	51.33%
Skin irritation	-	0.6161	61.61%
Skin corrosion	-	0.9170	91.70%
Ames mutagenesis	-	0.6828	68.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.6870	68.70%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6799	67.99%
skin sensitisation	-	0.5843	58.43%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6382	63.82%
Acute Oral Toxicity (c)	III	0.7007	70.07%
Estrogen receptor binding	-	0.6325	63.25%
Androgen receptor binding	-	0.5149	51.49%
Thyroid receptor binding	+	0.6167	61.67%
Glucocorticoid receptor binding	-	0.4921	49.21%
Aromatase binding	-	0.7007	70.07%
PPAR gamma	-	0.7149	71.49%
Honey bee toxicity	-	0.8082	80.82%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.5237	52.37%

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	94.16%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.04%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.04%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	90.74%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.70%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.76%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.57%	92.94%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.49%	98.46%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.03%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	82.21%	95.93%
CHEMBL1871	P10275	Androgen Receptor	81.17%	96.43%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.62%	94.80%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 91747251
• LOTUS: LTS0057164
• wikiData: Q105250517