Notoryne

Details

• Internal ID: f92acfd9-2d9a-4e84-ae13-f7c5e1db2592
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (2R,3S,5S)-3-bromo-5-[(2R,4S,5R)-4-chloro-5-[(Z)-pent-2-en-4-ynyl]oxolan-2-yl]-2-ethyloxolane
• SMILES (Canonical): CCC1C(CC(O1)C2CC(C(O2)CC=CC#C)Cl)Br
• SMILES (Isomeric): CC[C@@H]1[C@H](C[C@H](O1)[C@H]2C[C@@H]([C@H](O2)C/C=C\C#C)Cl)Br
• InChI: InChI=1S/C15H20BrClO2/c1-3-5-6-7-13-11(17)9-15(19-13)14-8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11-,12+,13+,14-,15+/m0/s1
• InChI Key: UEYIDOJUVGQGFO-QGWUDCLISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀BrClO₂
• Molecular Weight: 347.67 g/mol
• Exact Mass: 346.03352 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.66
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.9021	90.21%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5925	59.25%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8811	88.11%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8601	86.01%
P-glycoprotein inhibitior	-	0.8626	86.26%
P-glycoprotein substrate	-	0.8504	85.04%
CYP3A4 substrate	+	0.5174	51.74%
CYP2C9 substrate	+	0.6077	60.77%
CYP2D6 substrate	-	0.7953	79.53%
CYP3A4 inhibition	-	0.8928	89.28%
CYP2C9 inhibition	-	0.5489	54.89%
CYP2C19 inhibition	+	0.5705	57.05%
CYP2D6 inhibition	-	0.8861	88.61%
CYP1A2 inhibition	-	0.5234	52.34%
CYP2C8 inhibition	-	0.8106	81.06%
CYP inhibitory promiscuity	+	0.8176	81.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6652	66.52%
Carcinogenicity (trinary)	Danger	0.5011	50.11%
Eye corrosion	-	0.9020	90.20%
Eye irritation	-	0.9922	99.22%
Skin irritation	-	0.6314	63.14%
Skin corrosion	-	0.7874	78.74%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5664	56.64%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.5874	58.74%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5385	53.85%
Acute Oral Toxicity (c)	III	0.6120	61.20%
Estrogen receptor binding	+	0.6951	69.51%
Androgen receptor binding	-	0.6829	68.29%
Thyroid receptor binding	+	0.5838	58.38%
Glucocorticoid receptor binding	+	0.6788	67.88%
Aromatase binding	-	0.5399	53.99%
PPAR gamma	-	0.5096	50.96%
Honey bee toxicity	-	0.7223	72.23%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9421	94.21%

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	97.01%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.84%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.44%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.09%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.01%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	84.91%	95.93%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.34%	80.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.91%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	80.80%	94.73%

Plants that contains it

• Eleutherococcus giraldii
• Lespedeza davidii
• Solanum aethiopicum
• Tectona grandis

Cross-Links

• PubChem: 23427873
• NPASS: NPC180855
• LOTUS: LTS0157728
• wikiData: Q77369548