Neoisoprelaurefucin

Details

• Internal ID: eefbf495-97ae-4d38-9c7f-2c1ff97e04fe
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,3R,5S,6S,8S)-5-bromo-3-[(1S)-1-bromopropyl]-8-[(Z)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.1]nonane
• SMILES (Canonical): CCC(C1CC(C2CC(O1)C(O2)CC=CC#C)Br)Br
• SMILES (Isomeric): CC[C@@H]([C@H]1C[C@@H]([C@@H]2C[C@H](O1)[C@@H](O2)C/C=C\C#C)Br)Br
• InChI: InChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-9-14(18-12)11(17)8-13(19-15)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11-,12-,13+,14-,15-/m0/s1
• InChI Key: ZZAINMHCOZIURO-UKHVYIHUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀Br₂O₂
• Molecular Weight: 392.13 g/mol
• Exact Mass: 391.98096 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.82
• 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	+	0.9960	99.60%
Caco-2	+	0.6781	67.81%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4154	41.54%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8581	85.81%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8868	88.68%
P-glycoprotein inhibitior	-	0.8543	85.43%
P-glycoprotein substrate	-	0.7785	77.85%
CYP3A4 substrate	+	0.5354	53.54%
CYP2C9 substrate	+	0.6070	60.70%
CYP2D6 substrate	-	0.8014	80.14%
CYP3A4 inhibition	-	0.9268	92.68%
CYP2C9 inhibition	-	0.6712	67.12%
CYP2C19 inhibition	-	0.5255	52.55%
CYP2D6 inhibition	-	0.8845	88.45%
CYP1A2 inhibition	-	0.5154	51.54%
CYP2C8 inhibition	-	0.7484	74.84%
CYP inhibitory promiscuity	+	0.6133	61.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6764	67.64%
Carcinogenicity (trinary)	Danger	0.3894	38.94%
Eye corrosion	-	0.9049	90.49%
Eye irritation	-	0.9512	95.12%
Skin irritation	-	0.6381	63.81%
Skin corrosion	-	0.8621	86.21%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5522	55.22%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6304	63.04%
skin sensitisation	-	0.6116	61.16%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6694	66.94%
Acute Oral Toxicity (c)	III	0.5994	59.94%
Estrogen receptor binding	+	0.5977	59.77%
Androgen receptor binding	-	0.6421	64.21%
Thyroid receptor binding	+	0.5659	56.59%
Glucocorticoid receptor binding	+	0.7335	73.35%
Aromatase binding	-	0.6140	61.40%
PPAR gamma	+	0.5745	57.45%
Honey bee toxicity	-	0.7377	73.77%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8832	88.32%

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	94.11%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.86%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.36%	96.61%
CHEMBL230	P35354	Cyclooxygenase-2	89.54%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	89.08%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.82%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.36%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.95%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	86.23%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.22%	96.00%

Plants that contains it

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

Cross-Links

• PubChem: 11326787
• NPASS: NPC165973
• LOTUS: LTS0179310
• wikiData: Q105386611