Chlorofucin

Details

• Internal ID: 2ca0cccf-830f-4dcd-b844-95d7f4ba53e4
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (1S,3R,4S,6S,7S,9S)-4-bromo-6-chloro-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decane
• SMILES (Canonical): CCC1C(CC(C2CC(O1)C(O2)CC=CC#C)Cl)Br
• SMILES (Isomeric): CC[C@@H]1[C@H](C[C@@H]([C@@H]2C[C@H](O1)[C@@H](O2)C/C=C/C#C)Cl)Br
• InChI: InChI=1S/C15H20BrClO2/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+/t10-,11-,12+,13-,14-,15-/m0/s1
• InChI Key: VRGYZGMXCGNRKB-KZZJSKRPSA-N
• Popularity: 1 reference 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: 3

Synonyms

• 74683-12-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.6667	66.67%
Blood Brain Barrier	+	0.8521	85.21%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4208	42.08%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8683	86.83%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8235	82.35%
P-glycoprotein inhibitior	-	0.8512	85.12%
P-glycoprotein substrate	-	0.8607	86.07%
CYP3A4 substrate	+	0.5143	51.43%
CYP2C9 substrate	+	0.6064	60.64%
CYP2D6 substrate	-	0.8100	81.00%
CYP3A4 inhibition	-	0.8831	88.31%
CYP2C9 inhibition	-	0.6597	65.97%
CYP2C19 inhibition	+	0.5267	52.67%
CYP2D6 inhibition	-	0.8959	89.59%
CYP1A2 inhibition	+	0.5193	51.93%
CYP2C8 inhibition	-	0.6929	69.29%
CYP inhibitory promiscuity	+	0.7131	71.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6652	66.52%
Carcinogenicity (trinary)	Danger	0.4835	48.35%
Eye corrosion	-	0.9219	92.19%
Eye irritation	-	0.9788	97.88%
Skin irritation	-	0.6340	63.40%
Skin corrosion	-	0.8074	80.74%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4165	41.65%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6804	68.04%
skin sensitisation	-	0.6052	60.52%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6531	65.31%
Acute Oral Toxicity (c)	III	0.4959	49.59%
Estrogen receptor binding	+	0.7166	71.66%
Androgen receptor binding	-	0.6829	68.29%
Thyroid receptor binding	+	0.5913	59.13%
Glucocorticoid receptor binding	+	0.6515	65.15%
Aromatase binding	-	0.6779	67.79%
PPAR gamma	-	0.5297	52.97%
Honey bee toxicity	-	0.7190	71.90%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9280	92.80%

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	93.49%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.08%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.20%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.05%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.69%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.97%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	86.76%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	85.96%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.23%	91.11%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	85.12%	94.55%
CHEMBL5957	P21589	5'-nucleotidase	84.69%	97.78%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.29%	89.34%
CHEMBL2039	P27338	Monoamine oxidase B	80.85%	92.51%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.51%	80.33%

Plants that contains it

• Garcinia livingstonei
• Garcinia xanthochymus

Cross-Links

• PubChem: 90475817
• LOTUS: LTS0272602
• wikiData: Q105284537