Kikkanol F

Details

• Internal ID: 1238e613-87e3-49b3-8a11-7f6a621c4afd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (1R,2R,3S,6Z)-6-(hydroxymethyl)-10-methylidene-3-propan-2-ylcyclodec-6-ene-1,2-diol
• SMILES (Canonical): CC(C)C1CCC(=CCCC(=C)C(C1O)O)CO
• SMILES (Isomeric): CC(C)[C@@H]1CC/C(=C/CCC(=C)[C@H]([C@@H]1O)O)/CO
• InChI: InChI=1S/C15H26O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,10,13-18H,3-5,7-9H2,1-2H3/b12-6-/t13-,14+,15+/m0/s1
• InChI Key: DXLKOOQBJKRNLJ-INYXVGHSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEBI:81214
• C17608
• Q27155160
• (1R,2R,3S,6Z)-6-(hydroxymethyl)-10-methylidene-3-propan-2-ylcyclodec-6-ene-1,2-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9767	97.67%
Caco-2	-	0.5201	52.01%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7840	78.40%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9389	93.89%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9144	91.44%
P-glycoprotein inhibitior	-	0.9183	91.83%
P-glycoprotein substrate	-	0.8213	82.13%
CYP3A4 substrate	-	0.5462	54.62%
CYP2C9 substrate	-	0.8189	81.89%
CYP2D6 substrate	-	0.7580	75.80%
CYP3A4 inhibition	-	0.7963	79.63%
CYP2C9 inhibition	-	0.6808	68.08%
CYP2C19 inhibition	-	0.7511	75.11%
CYP2D6 inhibition	-	0.7794	77.94%
CYP1A2 inhibition	-	0.6121	61.21%
CYP2C8 inhibition	-	0.9058	90.58%
CYP inhibitory promiscuity	-	0.8208	82.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.7346	73.46%
Eye corrosion	-	0.9568	95.68%
Eye irritation	-	0.7843	78.43%
Skin irritation	-	0.7194	71.94%
Skin corrosion	-	0.9224	92.24%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5952	59.52%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.5062	50.62%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5053	50.53%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7909	79.09%
Acute Oral Toxicity (c)	III	0.6370	63.70%
Estrogen receptor binding	-	0.7537	75.37%
Androgen receptor binding	-	0.6804	68.04%
Thyroid receptor binding	-	0.5210	52.10%
Glucocorticoid receptor binding	+	0.5603	56.03%
Aromatase binding	-	0.7253	72.53%
PPAR gamma	-	0.7685	76.85%
Honey bee toxicity	-	0.9327	93.27%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9699	96.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.60%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.50%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.84%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.42%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.58%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.98%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.33%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.81%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.49%	95.89%
CHEMBL1871	P10275	Androgen Receptor	81.36%	96.43%

Plants that contains it

• Chrysanthemum indicum

Cross-Links

• PubChem: 10800958
• LOTUS: LTS0107480
• wikiData: Q27155160