Drechslerine C

Details

• Internal ID: 69c911e5-783b-49aa-aab0-4e0bcf7f70c0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1R,4R,5S,7S)-7-(hydroxymethyl)-1,8-dimethyl-4-propan-2-ylbicyclo[3.2.1]octan-6-one
• InChI: InChI=1S/C14H24O2/c1-8(2)10-5-6-14(4)9(3)12(10)13(16)11(14)7-15/h8-12,15H,5-7H2,1-4H3/t9?,10-,11+,12-,14-/m1/s1
• InChI Key: QPWQKMWDBMZDGX-OOXFBGMTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 2
• 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	+	0.9895	98.95%
Caco-2	+	0.6351	63.51%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5426	54.26%
OATP2B1 inhibitior	-	0.8388	83.88%
OATP1B1 inhibitior	+	0.9253	92.53%
OATP1B3 inhibitior	+	0.9111	91.11%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5317	53.17%
BSEP inhibitior	-	0.8646	86.46%
P-glycoprotein inhibitior	-	0.9198	91.98%
P-glycoprotein substrate	-	0.8555	85.55%
CYP3A4 substrate	+	0.5155	51.55%
CYP2C9 substrate	-	0.8176	81.76%
CYP2D6 substrate	-	0.8152	81.52%
CYP3A4 inhibition	-	0.9453	94.53%
CYP2C9 inhibition	-	0.6606	66.06%
CYP2C19 inhibition	-	0.8385	83.85%
CYP2D6 inhibition	-	0.9258	92.58%
CYP1A2 inhibition	-	0.6552	65.52%
CYP2C8 inhibition	-	0.9815	98.15%
CYP inhibitory promiscuity	-	0.9470	94.70%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6714	67.14%
Eye corrosion	-	0.9462	94.62%
Eye irritation	-	0.6134	61.34%
Skin irritation	-	0.5877	58.77%
Skin corrosion	-	0.9673	96.73%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6911	69.11%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5685	56.85%
skin sensitisation	-	0.5398	53.98%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5690	56.90%
Acute Oral Toxicity (c)	III	0.7133	71.33%
Estrogen receptor binding	-	0.6962	69.62%
Androgen receptor binding	+	0.6151	61.51%
Thyroid receptor binding	-	0.6123	61.23%
Glucocorticoid receptor binding	-	0.7909	79.09%
Aromatase binding	-	0.7604	76.04%
PPAR gamma	-	0.8042	80.42%
Honey bee toxicity	-	0.9269	92.69%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9322	93.22%

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	94.57%	97.25%
CHEMBL4072	P07858	Cathepsin B	94.52%	93.67%
CHEMBL2581	P07339	Cathepsin D	92.35%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.07%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.05%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	90.04%	98.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.81%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.12%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	85.96%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.94%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	84.14%	98.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.77%	95.56%
CHEMBL1871	P10275	Androgen Receptor	83.03%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.00%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583259
• LOTUS: LTS0108803
• wikiData: Q75057920