(+)-Epijuvabione

Details

• Internal ID: 876d6dfb-61d5-4e1e-8946-6689e28064b9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl (4R)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate
• SMILES (Canonical): CC(C)CC(=O)CC(C)C1CCC(=CC1)C(=O)OC
• SMILES (Isomeric): C[C@@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC
• InChI: InChI=1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13-/m0/s1
• InChI Key: IIWNDLDEVPJIBT-STQMWFEESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₃
• Molecular Weight: 266.38 g/mol
• Exact Mass: 266.18819469 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 26575-87-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.8488	84.88%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7998	79.98%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9195	91.95%
OATP1B3 inhibitior	+	0.9149	91.49%
MATE1 inhibitior	-	0.5000	50.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7833	78.33%
P-glycoprotein inhibitior	-	0.9386	93.86%
P-glycoprotein substrate	-	0.7423	74.23%
CYP3A4 substrate	+	0.5371	53.71%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.9060	90.60%
CYP3A4 inhibition	-	0.8650	86.50%
CYP2C9 inhibition	-	0.8211	82.11%
CYP2C19 inhibition	-	0.8132	81.32%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	-	0.8265	82.65%
CYP2C8 inhibition	-	0.8226	82.26%
CYP inhibitory promiscuity	-	0.7765	77.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6471	64.71%
Carcinogenicity (trinary)	Non-required	0.6199	61.99%
Eye corrosion	-	0.9061	90.61%
Eye irritation	+	0.5595	55.95%
Skin irritation	-	0.7136	71.36%
Skin corrosion	-	0.9969	99.69%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4372	43.72%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5140	51.40%
skin sensitisation	+	0.5243	52.43%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7275	72.75%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.6215	62.15%
Acute Oral Toxicity (c)	III	0.6862	68.62%
Estrogen receptor binding	-	0.7311	73.11%
Androgen receptor binding	-	0.6608	66.08%
Thyroid receptor binding	-	0.5862	58.62%
Glucocorticoid receptor binding	-	0.6523	65.23%
Aromatase binding	-	0.7642	76.42%
PPAR gamma	-	0.7159	71.59%
Honey bee toxicity	-	0.8912	89.12%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9888	98.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.48%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.52%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.63%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.51%	94.45%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	85.97%	91.65%
CHEMBL221	P23219	Cyclooxygenase-1	85.07%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.84%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.49%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.23%	95.89%
CHEMBL4208	P20618	Proteasome component C5	81.68%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.51%	95.89%

Plants that contains it

• Abies pinsapo
• Abies sachalinensis
• Breonia chinensis
• Campylotropis hirtella
• Ceropegia dichotoma
• Crinum moorei
• Crotalaria candicans
• Cryptomeria japonica
• Dendrobium loddigesii
• Distephanus angulifolius
• Eucalyptus apodophylla
• Glycosmis macrophylla
• Gypsophila perfoliata
• Hypericum polyanthemum
• Juniperus drupacea
• Lepechinia caulescens
• Lophostemon confertus
• Maprounea guianensis
• Mentha × gentilis
• Ononis spinosa
• Orbivestus karaguensis
• Pentaclethra macrophylla
• Periploca sepium
• Peritassa campestris
• Pinalia japonica
• Plectranthus hereroensis
• Pseudotsuga sinensis var. sinensis
• Pterocaulon virgatum
• Rhodiola semenovii
• Salvia sessei
• Sonneratia caseolaris
• Stephania zippeliana
• Veronica polita

Cross-Links

• PubChem: 10923485
• NPASS: NPC190453
• LOTUS: LTS0163112
• wikiData: Q105113798