Ceriopsin G

Details

• Internal ID: e8eb702b-9d6b-475d-98f7-877efddad1d1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4R,5R,9R,10S,13R)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
• InChI: InChI=1S/C20H30O2/c1-17-9-5-15-19(3)8-4-7-18(2,13-21)14(19)6-10-20(15,12-17)11-16(17)22/h13-15H,4-12H2,1-3H3/t14-,15+,17+,18-,19-,20+/m0/s1
• InChI Key: OCGKWGADQOSSPQ-QTQWFBPBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• RefChem:918257
• methyl ent-16-oxobeyeran-19-al
• (1S,4R,5R,9R,10S,13R)-5,9,13-trimethyl-14-oxotetracyclo(11.2.1.01,10.04,9)hexadecane-5-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.8525	85.25%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6301	63.01%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9064	90.64%
OATP1B3 inhibitior	+	0.9843	98.43%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.7500	75.00%
BSEP inhibitior	+	0.6181	61.81%
P-glycoprotein inhibitior	-	0.6882	68.82%
P-glycoprotein substrate	-	0.8876	88.76%
CYP3A4 substrate	+	0.5786	57.86%
CYP2C9 substrate	-	0.7896	78.96%
CYP2D6 substrate	-	0.7736	77.36%
CYP3A4 inhibition	-	0.8843	88.43%
CYP2C9 inhibition	-	0.8325	83.25%
CYP2C19 inhibition	-	0.8642	86.42%
CYP2D6 inhibition	-	0.9640	96.40%
CYP1A2 inhibition	-	0.8274	82.74%
CYP2C8 inhibition	-	0.8805	88.05%
CYP inhibitory promiscuity	-	0.9599	95.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5782	57.82%
Eye corrosion	-	0.9751	97.51%
Eye irritation	-	0.8575	85.75%
Skin irritation	+	0.6064	60.64%
Skin corrosion	-	0.8846	88.46%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6862	68.62%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	+	0.5743	57.43%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5964	59.64%
Acute Oral Toxicity (c)	III	0.7043	70.43%
Estrogen receptor binding	+	0.8133	81.33%
Androgen receptor binding	+	0.6540	65.40%
Thyroid receptor binding	+	0.6654	66.54%
Glucocorticoid receptor binding	+	0.6569	65.69%
Aromatase binding	+	0.5733	57.33%
PPAR gamma	-	0.5845	58.45%
Honey bee toxicity	-	0.9032	90.32%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9687	96.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3524	P56524	Histone deacetylase 4	93.30%	92.97%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.32%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.54%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.28%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.97%	82.69%
CHEMBL3012	Q13946	Phosphodiesterase 7A	85.89%	99.29%
CHEMBL2581	P07339	Cathepsin D	85.52%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	85.02%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.48%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.74%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	83.61%	94.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.06%	96.21%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.90%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.90%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.06%	93.03%

Plants that contains it

• Ceriops decandra

Cross-Links

• PubChem: 101243239
• LOTUS: LTS0198031
• wikiData: Q105189347