Kikkanol E

Details

• Internal ID: 86ff0f0c-0144-4f2b-9d84-cc0c59041a87
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (1E,6R,7R,8S)-6,7-dihydroxy-5-methylidene-8-propan-2-ylcyclodecene-1-carbaldehyde
• SMILES (Canonical): CC(C)C1CCC(=CCCC(=C)C(C1O)O)C=O
• SMILES (Isomeric): CC(C)[C@@H]1CC/C(=C\CCC(=C)[C@H]([C@@H]1O)O)/C=O
• InChI: InChI=1S/C15H24O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,9-10,13-15,17-18H,3-5,7-8H2,1-2H3/b12-6+/t13-,14+,15+/m0/s1
• InChI Key: PCRVESNDQGVHLI-AZTPNKIGSA-N
• Popularity: 1 reference 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: 1.80
• Atomic LogP (AlogP): 2.24
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEBI:81213
• C17607
• Q27155158
• (1E,6R,7R,8S)-6,7-dihydroxy-5-methylidene-8-propan-2-ylcyclodecene-1-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9876	98.76%
Caco-2	+	0.5680	56.80%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8423	84.23%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9158	91.58%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8233	82.33%
P-glycoprotein inhibitior	-	0.9038	90.38%
P-glycoprotein substrate	-	0.8963	89.63%
CYP3A4 substrate	-	0.5333	53.33%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.8343	83.43%
CYP3A4 inhibition	-	0.8322	83.22%
CYP2C9 inhibition	-	0.7227	72.27%
CYP2C19 inhibition	-	0.7799	77.99%
CYP2D6 inhibition	-	0.8203	82.03%
CYP1A2 inhibition	-	0.6860	68.60%
CYP2C8 inhibition	-	0.9278	92.78%
CYP inhibitory promiscuity	-	0.8661	86.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6607	66.07%
Eye corrosion	-	0.9299	92.99%
Eye irritation	-	0.8636	86.36%
Skin irritation	-	0.5852	58.52%
Skin corrosion	-	0.9152	91.52%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5419	54.19%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5435	54.35%
skin sensitisation	+	0.5990	59.90%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5198	51.98%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5784	57.84%
Acute Oral Toxicity (c)	III	0.6438	64.38%
Estrogen receptor binding	-	0.7013	70.13%
Androgen receptor binding	-	0.6595	65.95%
Thyroid receptor binding	-	0.5810	58.10%
Glucocorticoid receptor binding	-	0.5161	51.61%
Aromatase binding	-	0.7159	71.59%
PPAR gamma	-	0.6293	62.93%
Honey bee toxicity	-	0.9102	91.02%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9900	99.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.85%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.26%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.45%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.11%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.38%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.28%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.53%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.19%	95.89%
CHEMBL1871	P10275	Androgen Receptor	81.87%	96.43%
CHEMBL1951	P21397	Monoamine oxidase A	81.23%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.99%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.35%	94.45%

Plants that contains it

• Chrysanthemum indicum

Cross-Links

• PubChem: 10243936
• NPASS: NPC82468
• LOTUS: LTS0177799
• wikiData: Q27155158