Sericenine

Details

• Internal ID: bd6c8dde-a4a7-4285-b1fe-db984d3032fc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: methyl (9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate
• InChI: InChI=1S/C16H20O3/c1-11-5-4-6-13(16(17)18-3)7-8-14-12(2)10-19-15(14)9-11/h5,7,10H,4,6,8-9H2,1-3H3/b11-5-,13-7?
• InChI Key: JTPNVTVKRKPGBJ-PLGDOWEJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₃
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.14124450 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8770	87.70%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Plasma membrane	0.4136	41.36%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9508	95.08%
OATP1B3 inhibitior	+	0.9547	95.47%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.5759	57.59%
P-glycoprotein inhibitior	-	0.8741	87.41%
P-glycoprotein substrate	-	0.9140	91.40%
CYP3A4 substrate	+	0.5486	54.86%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8651	86.51%
CYP3A4 inhibition	-	0.7695	76.95%
CYP2C9 inhibition	-	0.7705	77.05%
CYP2C19 inhibition	-	0.5643	56.43%
CYP2D6 inhibition	-	0.9019	90.19%
CYP1A2 inhibition	+	0.6824	68.24%
CYP2C8 inhibition	-	0.6209	62.09%
CYP inhibitory promiscuity	-	0.6519	65.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6195	61.95%
Eye corrosion	-	0.9472	94.72%
Eye irritation	+	0.6354	63.54%
Skin irritation	-	0.7487	74.87%
Skin corrosion	-	0.9796	97.96%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6479	64.79%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5495	54.95%
skin sensitisation	-	0.6249	62.49%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5765	57.65%
Acute Oral Toxicity (c)	III	0.5458	54.58%
Estrogen receptor binding	-	0.5699	56.99%
Androgen receptor binding	-	0.5171	51.71%
Thyroid receptor binding	-	0.6499	64.99%
Glucocorticoid receptor binding	+	0.6545	65.45%
Aromatase binding	-	0.5824	58.24%
PPAR gamma	+	0.6450	64.50%
Honey bee toxicity	-	0.9231	92.31%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9832	98.32%

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	95.66%	91.11%
CHEMBL4208	P20618	Proteasome component C5	87.58%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	87.24%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.38%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.33%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.95%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 134742333
• LOTUS: LTS0224712
• wikiData: Q104395810