Drechslerine A

Details

• Internal ID: 103517f0-8586-4bf4-8368-bff6ce2c51ee
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: [(1R,4R,5R,8S)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-bicyclo[3.2.1]oct-6-enyl]methanol
• InChI: InChI=1S/C14H24O2/c1-9(2)11-4-5-14(3)10(7-15)6-12(11)13(14)8-16/h6,9,11-13,15-16H,4-5,7-8H2,1-3H3/t11-,12+,13+,14+/m1/s1
• InChI Key: WCRQEYCIOPEQST-RFGFWPKPSA-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): 40.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 405157-84-8
• [(1R,4R,5R,8S)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-bicyclo[3.2.1]oct-6-enyl]methanol
• HY-N9036
• AKOS040761638
• CS-0149575

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9765	97.65%
Caco-2	+	0.6749	67.49%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.7610	76.10%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.9092	90.92%
OATP1B3 inhibitior	+	0.8599	85.99%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6343	63.43%
BSEP inhibitior	-	0.8658	86.58%
P-glycoprotein inhibitior	-	0.9506	95.06%
P-glycoprotein substrate	-	0.8399	83.99%
CYP3A4 substrate	-	0.5309	53.09%
CYP2C9 substrate	-	0.7926	79.26%
CYP2D6 substrate	-	0.7824	78.24%
CYP3A4 inhibition	-	0.8700	87.00%
CYP2C9 inhibition	-	0.8268	82.68%
CYP2C19 inhibition	-	0.8335	83.35%
CYP2D6 inhibition	-	0.8999	89.99%
CYP1A2 inhibition	-	0.8525	85.25%
CYP2C8 inhibition	-	0.9478	94.78%
CYP inhibitory promiscuity	-	0.7127	71.27%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6216	62.16%
Eye corrosion	-	0.9536	95.36%
Eye irritation	-	0.6595	65.95%
Skin irritation	-	0.6193	61.93%
Skin corrosion	-	0.9653	96.53%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6111	61.11%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.5682	56.82%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7678	76.78%
Acute Oral Toxicity (c)	III	0.7477	74.77%
Estrogen receptor binding	-	0.7617	76.17%
Androgen receptor binding	+	0.5309	53.09%
Thyroid receptor binding	-	0.6223	62.23%
Glucocorticoid receptor binding	-	0.6177	61.77%
Aromatase binding	-	0.6891	68.91%
PPAR gamma	-	0.8431	84.31%
Honey bee toxicity	-	0.9376	93.76%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9851	98.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.26%	96.09%
CHEMBL4072	P07858	Cathepsin B	97.18%	93.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.84%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.80%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.95%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.33%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.03%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	88.77%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	87.92%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	85.77%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.10%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.36%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	82.92%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10911204
• LOTUS: LTS0228899
• wikiData: Q77378898