Pinnatifidone

Details

• Internal ID: e03ec185-ead6-46e3-b16f-02f6a4553274
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: 3-bromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodecan-10-one
• SMILES (Canonical): CC1C(=O)CC2C(C13CC(C(CC3O2)(C)Cl)Br)(C)C
• SMILES (Isomeric): CC1C(=O)CC2C(C13CC(C(CC3O2)(C)Cl)Br)(C)C
• InChI: InChI=1S/C15H22BrClO2/c1-8-9(18)5-11-13(2,3)15(8)6-10(16)14(4,17)7-12(15)19-11/h8,10-12H,5-7H2,1-4H3
• InChI Key: AMBZPRYSLXAMTB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂BrClO₂
• Molecular Weight: 349.69 g/mol
• Exact Mass: 348.04917 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• NSC630423
• bromo-chloro-tetramethyl-[?]one
• NSC-630423
• 6H-2,5a-Methano-1-benzoxepin-4(5H)-one, 7-bromo-8-chlorohexahydro-5,8,10,10-tetramethyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5685	56.85%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5363	53.63%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9026	90.26%
OATP1B3 inhibitior	+	0.9607	96.07%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7926	79.26%
P-glycoprotein inhibitior	-	0.8014	80.14%
P-glycoprotein substrate	-	0.8495	84.95%
CYP3A4 substrate	+	0.5681	56.81%
CYP2C9 substrate	-	0.7861	78.61%
CYP2D6 substrate	-	0.7950	79.50%
CYP3A4 inhibition	-	0.9216	92.16%
CYP2C9 inhibition	-	0.6576	65.76%
CYP2C19 inhibition	-	0.5795	57.95%
CYP2D6 inhibition	-	0.9318	93.18%
CYP1A2 inhibition	-	0.7818	78.18%
CYP2C8 inhibition	-	0.9341	93.41%
CYP inhibitory promiscuity	-	0.7691	76.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7672	76.72%
Carcinogenicity (trinary)	Non-required	0.4620	46.20%
Eye corrosion	-	0.9679	96.79%
Eye irritation	-	0.7935	79.35%
Skin irritation	-	0.6641	66.41%
Skin corrosion	-	0.8693	86.93%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7997	79.97%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.5963	59.63%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.9022	90.22%
Acute Oral Toxicity (c)	III	0.3808	38.08%
Estrogen receptor binding	+	0.6319	63.19%
Androgen receptor binding	+	0.5742	57.42%
Thyroid receptor binding	+	0.5649	56.49%
Glucocorticoid receptor binding	+	0.5735	57.35%
Aromatase binding	+	0.5240	52.40%
PPAR gamma	+	0.5940	59.40%
Honey bee toxicity	-	0.7900	79.00%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.9919	99.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.95%	96.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	87.19%	85.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.38%	97.25%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	85.33%	95.27%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.15%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.87%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.86%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.74%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.11%	92.94%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.40%	89.34%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.10%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 364365
• LOTUS: LTS0243443
• wikiData: Q75069725