Conidiogenone E

Details

• Internal ID: 522f1591-5f88-4789-8b80-f73c9b13b523
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
• InChI: InChI=1S/C20H30O2/c1-12-6-7-14(21)19(5)9-8-13-16-17(2,3)10-15(22)18(16,4)11-20(12,13)19/h6-7,12-13,15-16,22H,8-11H2,1-5H3/t12-,13-,15+,16+,18-,19-,20-/m1/s1
• InChI Key: IVILGQFEEVXKDO-QGKRQCMOSA-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): 37.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.98
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8343	83.43%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6677	66.77%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8992	89.92%
OATP1B3 inhibitior	+	0.9614	96.14%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.5145	51.45%
P-glycoprotein inhibitior	-	0.8765	87.65%
P-glycoprotein substrate	-	0.7782	77.82%
CYP3A4 substrate	+	0.6627	66.27%
CYP2C9 substrate	-	0.8273	82.73%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.8539	85.39%
CYP2C9 inhibition	-	0.9279	92.79%
CYP2C19 inhibition	-	0.9247	92.47%
CYP2D6 inhibition	-	0.9696	96.96%
CYP1A2 inhibition	-	0.7740	77.40%
CYP2C8 inhibition	-	0.8411	84.11%
CYP inhibitory promiscuity	-	0.9638	96.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6032	60.32%
Eye corrosion	-	0.9750	97.50%
Eye irritation	-	0.9292	92.92%
Skin irritation	+	0.7696	76.96%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5214	52.14%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5493	54.93%
skin sensitisation	+	0.7513	75.13%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5536	55.36%
Acute Oral Toxicity (c)	III	0.6303	63.03%
Estrogen receptor binding	+	0.7490	74.90%
Androgen receptor binding	+	0.7112	71.12%
Thyroid receptor binding	+	0.7443	74.43%
Glucocorticoid receptor binding	+	0.6664	66.64%
Aromatase binding	+	0.6009	60.09%
PPAR gamma	-	0.6383	63.83%
Honey bee toxicity	-	0.9091	90.91%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9606	96.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.35%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.46%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.86%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.26%	95.56%
CHEMBL1871	P10275	Androgen Receptor	89.51%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.51%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.59%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.56%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.06%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.58%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.10%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25223317
• LOTUS: LTS0269064
• wikiData: Q105121068