Cyclolinteinone

Details

• Internal ID: eb7f50e8-ad5f-4242-a765-b92d836cfdf0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 3-[(3E,7E)-4,8-dimethyl-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]deca-3,7-dienyl]-2H-furan-5-one
• InChI: InChI=1S/C25H36O3/c1-18(10-7-11-22-16-24(27)28-17-22)8-6-9-19(2)12-13-25(5)20(3)14-23(26)15-21(25)4/h9-10,14,16,21H,6-8,11-13,15,17H2,1-5H3/b18-10+,19-9+/t21-,25+/m1/s1
• InChI Key: YFWMEDZWYWYPFS-FAKWSJOGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₃
• Molecular Weight: 384.60 g/mol
• Exact Mass: 384.26644501 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 6.26
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• 159934-16-4
• 3-[(3E,7E)-4,8-dimethyl-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]deca-3,7-dienyl]-2H-furan-5-one
• MLS001250247
• SCHEMBL2316055
• SMR001216068

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.5781	57.81%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8312	83.12%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8656	86.56%
OATP1B3 inhibitior	+	0.9531	95.31%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.9309	93.09%
P-glycoprotein inhibitior	+	0.8097	80.97%
P-glycoprotein substrate	-	0.5232	52.32%
CYP3A4 substrate	+	0.6271	62.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9095	90.95%
CYP3A4 inhibition	-	0.7342	73.42%
CYP2C9 inhibition	-	0.8915	89.15%
CYP2C19 inhibition	-	0.8345	83.45%
CYP2D6 inhibition	-	0.9204	92.04%
CYP1A2 inhibition	-	0.6791	67.91%
CYP2C8 inhibition	-	0.6617	66.17%
CYP inhibitory promiscuity	-	0.8020	80.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.5653	56.53%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.9393	93.93%
Skin irritation	-	0.5355	53.55%
Skin corrosion	-	0.9461	94.61%
Ames mutagenesis	-	0.5237	52.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8066	80.66%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5542	55.42%
skin sensitisation	-	0.7160	71.60%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.4517	45.17%
Acute Oral Toxicity (c)	III	0.7033	70.33%
Estrogen receptor binding	-	0.5376	53.76%
Androgen receptor binding	+	0.6100	61.00%
Thyroid receptor binding	-	0.5101	51.01%
Glucocorticoid receptor binding	-	0.4752	47.52%
Aromatase binding	+	0.5806	58.06%
PPAR gamma	+	0.6738	67.38%
Honey bee toxicity	-	0.7404	74.04%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9887	98.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.91%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.52%	83.57%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	92.13%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.40%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.33%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.58%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.83%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.77%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.14%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.88%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.29%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6444308
• LOTUS: LTS0237927
• wikiData: Q105347854