Chaetopenoid E

Details

• Internal ID: eae427d1-9aac-422f-9358-ee1c1d624037
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one
• InChI: InChI=1S/C15H20O4/c1-9(7-16)15(19)8-14(3)10(2)12(17)5-4-11(14)6-13(15)18/h4-6,10,13,16,18-19H,1,7-8H2,2-3H3/t10-,13+,14+,15+/m0/s1
• InChI Key: AOISOBCVWQACQW-CJYSPXJISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.74
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9727	97.27%
Caco-2	+	0.5083	50.83%
Blood Brain Barrier	+	0.5356	53.56%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7197	71.97%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9161	91.61%
OATP1B3 inhibitior	+	0.9180	91.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8956	89.56%
BSEP inhibitior	-	0.9204	92.04%
P-glycoprotein inhibitior	-	0.9670	96.70%
P-glycoprotein substrate	-	0.6850	68.50%
CYP3A4 substrate	+	0.5704	57.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8856	88.56%
CYP3A4 inhibition	-	0.8126	81.26%
CYP2C9 inhibition	-	0.8698	86.98%
CYP2C19 inhibition	-	0.8242	82.42%
CYP2D6 inhibition	-	0.8729	87.29%
CYP1A2 inhibition	-	0.7991	79.91%
CYP2C8 inhibition	-	0.8777	87.77%
CYP inhibitory promiscuity	-	0.8950	89.50%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7159	71.59%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9088	90.88%
Skin irritation	-	0.6497	64.97%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4566	45.66%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5223	52.23%
skin sensitisation	-	0.8153	81.53%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5955	59.55%
Acute Oral Toxicity (c)	III	0.6427	64.27%
Estrogen receptor binding	-	0.5922	59.22%
Androgen receptor binding	+	0.5935	59.35%
Thyroid receptor binding	+	0.5415	54.15%
Glucocorticoid receptor binding	-	0.4878	48.78%
Aromatase binding	+	0.6678	66.78%
PPAR gamma	-	0.6577	65.77%
Honey bee toxicity	-	0.9229	92.29%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9803	98.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.46%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.75%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.79%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.68%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.85%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	86.63%	94.75%
CHEMBL325	Q13547	Histone deacetylase 1	83.09%	95.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.04%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.65%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.60%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132529205
• LOTUS: LTS0223091
• wikiData: Q75065299