Drechslerine B

Details

• Internal ID: 84bdbe6b-bd41-4e76-9bd9-5806a9da8e30
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1S,7R,10R,11S)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one
• InChI: InChI=1S/C15H22O3/c1-8(2)9-4-5-15(3)10(6-16)12(9)13-11(15)7-18-14(13)17/h8-10,12,16H,4-7H2,1-3H3/t9-,10+,12+,15-/m1/s1
• InChI Key: MOVBLVLLDMOXTD-GOMXZESMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• (1S,7R,10R,11S)-11-(Hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9850	98.50%
Caco-2	+	0.7368	73.68%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6134	61.34%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.9297	92.97%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.7812	78.12%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.6534	65.34%
P-glycoprotein inhibitior	-	0.8576	85.76%
P-glycoprotein substrate	-	0.8554	85.54%
CYP3A4 substrate	+	0.5248	52.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8876	88.76%
CYP3A4 inhibition	-	0.8250	82.50%
CYP2C9 inhibition	-	0.7130	71.30%
CYP2C19 inhibition	-	0.7327	73.27%
CYP2D6 inhibition	-	0.8787	87.87%
CYP1A2 inhibition	-	0.5936	59.36%
CYP2C8 inhibition	-	0.9614	96.14%
CYP inhibitory promiscuity	-	0.8317	83.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5649	56.49%
Eye corrosion	-	0.9781	97.81%
Eye irritation	+	0.5515	55.15%
Skin irritation	-	0.6150	61.50%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	+	0.5130	51.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.6064	60.64%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6583	65.83%
skin sensitisation	-	0.7160	71.60%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.8182	81.82%
Acute Oral Toxicity (c)	III	0.6703	67.03%
Estrogen receptor binding	-	0.5645	56.45%
Androgen receptor binding	+	0.7141	71.41%
Thyroid receptor binding	-	0.5212	52.12%
Glucocorticoid receptor binding	+	0.5687	56.87%
Aromatase binding	-	0.8736	87.36%
PPAR gamma	-	0.7031	70.31%
Honey bee toxicity	-	0.9331	93.31%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9934	99.34%

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	95.52%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.53%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.53%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.35%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.10%	97.09%
CHEMBL4072	P07858	Cathepsin B	91.94%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.55%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.21%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.40%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	86.79%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.92%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.21%	93.04%
CHEMBL299	P17252	Protein kinase C alpha	81.86%	98.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11075888
• LOTUS: LTS0201005
• wikiData: Q77573158