Guignarderemophilane E

Details

• Internal ID: 37cc622c-845b-4e45-bde1-04befc652acb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (4S,4aR,6S,7R)-7-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
• InChI: InChI=1S/C15H22O2/c1-9(2)13-8-15(4)10(3)5-12(16)6-11(15)7-14(13)17/h6,10,13-14,17H,1,5,7-8H2,2-4H3/t10-,13-,14+,15+/m0/s1
• InChI Key: ZXYZUHNCINYSJG-BSLXNSKLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL3609684

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7204	72.04%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6531	65.31%
OATP2B1 inhibitior	-	0.8654	86.54%
OATP1B1 inhibitior	+	0.9059	90.59%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8861	88.61%
P-glycoprotein inhibitior	-	0.9288	92.88%
P-glycoprotein substrate	-	0.7559	75.59%
CYP3A4 substrate	+	0.5334	53.34%
CYP2C9 substrate	-	0.7411	74.11%
CYP2D6 substrate	-	0.8673	86.73%
CYP3A4 inhibition	-	0.6284	62.84%
CYP2C9 inhibition	-	0.8821	88.21%
CYP2C19 inhibition	-	0.7849	78.49%
CYP2D6 inhibition	-	0.9484	94.84%
CYP1A2 inhibition	-	0.9034	90.34%
CYP2C8 inhibition	-	0.9248	92.48%
CYP inhibitory promiscuity	-	0.9175	91.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8613	86.13%
Carcinogenicity (trinary)	Non-required	0.5101	51.01%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.6195	61.95%
Skin irritation	+	0.5071	50.71%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.7483	74.83%
Human Ether-a-go-go-Related Gene inhibition	-	0.4766	47.66%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5292	52.92%
skin sensitisation	+	0.5946	59.46%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7079	70.79%
Estrogen receptor binding	-	0.8934	89.34%
Androgen receptor binding	-	0.5423	54.23%
Thyroid receptor binding	-	0.6388	63.88%
Glucocorticoid receptor binding	-	0.5877	58.77%
Aromatase binding	+	0.5378	53.78%
PPAR gamma	-	0.7484	74.84%
Honey bee toxicity	-	0.8337	83.37%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9944	99.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.78%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	96.40%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.26%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.01%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.63%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.09%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	84.23%	97.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.68%	89.00%
CHEMBL1871	P10275	Androgen Receptor	80.60%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122187760
• LOTUS: LTS0246565
• wikiData: Q77571635