(+)-Z-Isolaureatin

Details

• Internal ID: 69b2f7fd-d158-477e-8743-78987af1b4db
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes
• IUPAC Name: (1S,2S,4R,6S,7S)-7-bromo-4-[(1S)-1-bromopropyl]-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[4.2.1]nonane
• SMILES (Canonical): CCC(C1CC2C(CC(O2)C(O1)CC=CC#C)Br)Br
• SMILES (Isomeric): CC[C@@H]([C@H]1C[C@H]2[C@H](C[C@H](O2)[C@@H](O1)C/C=C\C#C)Br)Br
• InChI: InChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-8-11(17)14(19-15)9-13(18-12)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: FVHHRUHDUJVLNL-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	+	0.6172	61.72%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4154	41.54%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8576	85.76%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8450	84.50%
P-glycoprotein inhibitior	-	0.8791	87.91%
P-glycoprotein substrate	-	0.7807	78.07%
CYP3A4 substrate	+	0.5327	53.27%
CYP2C9 substrate	+	0.6077	60.77%
CYP2D6 substrate	-	0.7914	79.14%
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	-	0.7259	72.59%
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	-	0.9711	97.11%
Skin irritation	-	0.6381	63.81%
Skin corrosion	-	0.8621	86.21%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5501	55.01%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.5804	58.04%
skin sensitisation	-	0.6116	61.16%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5533	55.33%
Acute Oral Toxicity (c)	III	0.5994	59.94%
Estrogen receptor binding	+	0.5547	55.47%
Androgen receptor binding	-	0.6421	64.21%
Thyroid receptor binding	+	0.5169	51.69%
Glucocorticoid receptor binding	+	0.6386	63.86%
Aromatase binding	-	0.6719	67.19%
PPAR gamma	+	0.6503	65.03%
Honey bee toxicity	-	0.7421	74.21%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.37%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.13%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.74%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	89.60%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.22%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.06%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.72%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.07%	96.38%
CHEMBL230	P35354	Cyclooxygenase-2	83.43%	89.63%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.59%	96.00%

Plants that contains it

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

Cross-Links

• PubChem: 16062462
• NPASS: NPC228401
• LOTUS: LTS0024142
• wikiData: Q105002394