Knightol Acetate

Details

• Internal ID: 77b060b6-14d3-455a-b9a3-f2baabc742b5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: [(1R,4E,7S,10E,14R)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl]methyl acetate
• InChI: InChI=1S/C22H34O3/c1-16(2)20-11-8-17(3)7-6-14-22(5)21(25-22)13-10-19(9-12-20)15-24-18(4)23/h7,9,20-21H,1,6,8,10-15H2,2-5H3/b17-7+,19-9+/t20-,21+,22+/m0/s1
• InChI Key: SQOZKUOMCHPMST-ZRWNGRASSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₃
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.25079494 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 5.52
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• CHEMBL1078330

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.6031	60.31%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5628	56.28%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8828	88.28%
P-glycoprotein inhibitior	-	0.5174	51.74%
P-glycoprotein substrate	-	0.7407	74.07%
CYP3A4 substrate	+	0.6457	64.57%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8538	85.38%
CYP3A4 inhibition	-	0.7213	72.13%
CYP2C9 inhibition	-	0.5329	53.29%
CYP2C19 inhibition	-	0.5180	51.80%
CYP2D6 inhibition	-	0.9203	92.03%
CYP1A2 inhibition	+	0.6393	63.93%
CYP2C8 inhibition	+	0.5753	57.53%
CYP inhibitory promiscuity	-	0.7553	75.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5852	58.52%
Eye corrosion	-	0.9214	92.14%
Eye irritation	-	0.6157	61.57%
Skin irritation	-	0.6463	64.63%
Skin corrosion	-	0.9578	95.78%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8304	83.04%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5488	54.88%
skin sensitisation	+	0.6691	66.91%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6360	63.60%
Acute Oral Toxicity (c)	III	0.6515	65.15%
Estrogen receptor binding	+	0.6522	65.22%
Androgen receptor binding	-	0.5760	57.60%
Thyroid receptor binding	-	0.4880	48.80%
Glucocorticoid receptor binding	+	0.7489	74.89%
Aromatase binding	+	0.5339	53.39%
PPAR gamma	+	0.6249	62.49%
Honey bee toxicity	-	0.8535	85.35%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.9794	97.94%

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	98.01%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.65%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.35%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.02%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.44%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.37%	97.09%
CHEMBL4208	P20618	Proteasome component C5	86.74%	90.00%
CHEMBL230	P35354	Cyclooxygenase-2	85.64%	89.63%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.52%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.49%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.64%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.28%	95.89%
CHEMBL5028	O14672	ADAM10	82.28%	97.50%
CHEMBL2581	P07339	Cathepsin D	82.00%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.58%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.42%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44481239
• LOTUS: LTS0102513
• wikiData: Q105258385