Peroxygibberol

Details

• Internal ID: 390481ac-638e-49dc-9942-7e33f492edb4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,4R,7R,10S)-4,10-dimethyl-7-propan-2-yl-11,12-dioxatricyclo[5.3.2.01,5]dodec-5-en-4-ol
• InChI: InChI=1S/C15H24O3/c1-10(2)14-6-5-11(3)15(18-17-14)8-7-13(4,16)12(15)9-14/h9-11,16H,5-8H2,1-4H3/t11-,13+,14-,15-/m0/s1
• InChI Key: SKFOIZZOJVDBEP-ATGSNQNLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (1S,4R,7R,10S)-4,10-dimethyl-7-propan-2-yl-11,12-dioxatricyclo(5.3.2.01,5)dodec-5-en-4-ol
• (1S,4R,7R,10S)-4,10-dimethyl-7-propan-2-yl-11,12-dioxatricyclo[5.3.2.01,5]dodec-5-en-4-ol
• RefChem:171832
• 862377-77-3
• CHEMBL486799

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.8194	81.94%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5161	51.61%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9295	92.95%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9073	90.73%
P-glycoprotein inhibitior	-	0.9139	91.39%
P-glycoprotein substrate	-	0.8130	81.30%
CYP3A4 substrate	+	0.5196	51.96%
CYP2C9 substrate	-	0.7709	77.09%
CYP2D6 substrate	-	0.7423	74.23%
CYP3A4 inhibition	-	0.8930	89.30%
CYP2C9 inhibition	-	0.7652	76.52%
CYP2C19 inhibition	-	0.7675	76.75%
CYP2D6 inhibition	-	0.9229	92.29%
CYP1A2 inhibition	-	0.6526	65.26%
CYP2C8 inhibition	-	0.8613	86.13%
CYP inhibitory promiscuity	-	0.9187	91.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5710	57.10%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.7126	71.26%
Skin irritation	-	0.5978	59.78%
Skin corrosion	-	0.9220	92.20%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5709	57.09%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5844	58.44%
skin sensitisation	-	0.6903	69.03%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5949	59.49%
Acute Oral Toxicity (c)	III	0.4478	44.78%
Estrogen receptor binding	-	0.7783	77.83%
Androgen receptor binding	+	0.5821	58.21%
Thyroid receptor binding	+	0.5824	58.24%
Glucocorticoid receptor binding	-	0.5144	51.44%
Aromatase binding	-	0.5783	57.83%
PPAR gamma	-	0.7791	77.91%
Honey bee toxicity	-	0.9368	93.68%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8824	88.24%

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	96.31%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.70%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.16%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.24%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.01%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.53%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.34%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.98%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.15%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11687470
• LOTUS: LTS0012353
• wikiData: Q105254789