Drechslerine E

Details

• Internal ID: 317767f3-e325-4f2a-acb9-3e6a563c5056
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(1S,2R,5R,6R,7R,8S)-5-methoxy-1-methyl-11-methylidene-4-oxatricyclo[5.3.1.02,6]undecan-8-yl]propan-2-ol
• InChI: InChI=1S/C16H26O3/c1-9-12-10(15(2,3)17)6-7-16(9,4)11-8-19-14(18-5)13(11)12/h10-14,17H,1,6-8H2,2-5H3/t10-,11+,12+,13-,14+,16+/m0/s1
• InChI Key: QNDSAVLUJWRTMD-RRGRKSGHSA-N
• Popularity: 2 references 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): 38.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9863	98.63%
Caco-2	+	0.6423	64.23%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6629	66.29%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.8864	88.64%
OATP1B3 inhibitior	+	0.9005	90.05%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8987	89.87%
P-glycoprotein inhibitior	-	0.8914	89.14%
P-glycoprotein substrate	-	0.8305	83.05%
CYP3A4 substrate	+	0.6161	61.61%
CYP2C9 substrate	-	0.5708	57.08%
CYP2D6 substrate	-	0.8065	80.65%
CYP3A4 inhibition	+	0.5360	53.60%
CYP2C9 inhibition	+	0.5188	51.88%
CYP2C19 inhibition	-	0.5900	59.00%
CYP2D6 inhibition	-	0.9066	90.66%
CYP1A2 inhibition	+	0.5560	55.60%
CYP2C8 inhibition	-	0.5841	58.41%
CYP inhibitory promiscuity	-	0.6994	69.94%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6142	61.42%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.7646	76.46%
Skin irritation	-	0.6770	67.70%
Skin corrosion	-	0.9453	94.53%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6278	62.78%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5466	54.66%
skin sensitisation	-	0.7123	71.23%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6987	69.87%
Acute Oral Toxicity (c)	III	0.5408	54.08%
Estrogen receptor binding	-	0.5453	54.53%
Androgen receptor binding	+	0.5363	53.63%
Thyroid receptor binding	+	0.5874	58.74%
Glucocorticoid receptor binding	+	0.5388	53.88%
Aromatase binding	-	0.6611	66.11%
PPAR gamma	+	0.5292	52.92%
Honey bee toxicity	-	0.8105	81.05%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9937	99.37%

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	97.63%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.51%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.77%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.46%	83.82%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.44%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.45%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.38%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.56%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.30%	100.00%
CHEMBL1871	P10275	Androgen Receptor	83.16%	96.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.11%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.59%	94.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.10%	97.28%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10858419
• LOTUS: LTS0201473
• wikiData: Q77502556