Kandenol A

Details

• Internal ID: 8499a75f-933d-427f-8a16-2b6eea4742ac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
• InChI: InChI=1S/C15H24O3/c1-9-5-10(16)7-15(4)8-13(17)12(6-11(9)15)14(2,3)18/h5,11-13,17-18H,6-8H2,1-4H3/t11-,12+,13+,15+/m0/s1
• InChI Key: MEPRCLDIBSGQBP-KYEXWDHISA-N
• Popularity: 2 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: 1.50
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
• RefChem:150898
• CHEMBL2208380
• CHEBI:217854

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.6106	61.06%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6695	66.95%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9367	93.67%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6792	67.92%
P-glycoprotein inhibitior	-	0.9380	93.80%
P-glycoprotein substrate	-	0.7669	76.69%
CYP3A4 substrate	+	0.5661	56.61%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.8858	88.58%
CYP3A4 inhibition	-	0.6266	62.66%
CYP2C9 inhibition	-	0.7606	76.06%
CYP2C19 inhibition	-	0.7250	72.50%
CYP2D6 inhibition	-	0.9278	92.78%
CYP1A2 inhibition	-	0.8424	84.24%
CYP2C8 inhibition	-	0.9387	93.87%
CYP inhibitory promiscuity	-	0.6840	68.40%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4994	49.94%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9130	91.30%
Skin irritation	-	0.5151	51.51%
Skin corrosion	-	0.9379	93.79%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5456	54.56%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6785	67.85%
Acute Oral Toxicity (c)	I	0.4593	45.93%
Estrogen receptor binding	-	0.5929	59.29%
Androgen receptor binding	-	0.6373	63.73%
Thyroid receptor binding	-	0.5171	51.71%
Glucocorticoid receptor binding	+	0.6739	67.39%
Aromatase binding	-	0.7628	76.28%
PPAR gamma	-	0.7439	74.39%
Honey bee toxicity	-	0.9127	91.27%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9858	98.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.78%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.74%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.41%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.73%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.54%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.98%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.06%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.03%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.76%	89.00%
CHEMBL1871	P10275	Androgen Receptor	85.07%	96.43%
CHEMBL2581	P07339	Cathepsin D	84.77%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.33%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.60%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.54%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71463282
• LOTUS: LTS0011956
• wikiData: Q105162355