6-[4-(5,5-Dimethyl-1,2,4-trioxolan-3-yl)butan-2-yl]-2,5,9,14,14-pentamethyl-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane

Details

• Internal ID: 3b89e423-97bb-456e-993e-0873aedcaf8d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-[4-(5,5-dimethyl-1,2,4-trioxolan-3-yl)butan-2-yl]-2,5,9,14,14-pentamethyl-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane
• SMILES (Canonical): CC(CCC1OC(OO1)(C)C)C2CCC3(C2(CCC4(C3CCC5C46CCC(C5(C)C)O6)C)C)C
• SMILES (Isomeric): CC(CCC1OC(OO1)(C)C)C2CCC3(C2(CCC4(C3CCC5C46CCC(C5(C)C)O6)C)C)C
• InChI: InChI=1S/C30H50O4/c1-19(9-12-24-32-26(4,5)34-33-24)20-13-15-28(7)22-11-10-21-25(2,3)23-14-16-30(21,31-23)29(22,8)18-17-27(20,28)6/h19-24H,9-18H2,1-8H3
• InChI Key: ASKGIBDPFYQTPN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₄
• Molecular Weight: 474.70 g/mol
• Exact Mass: 474.37091007 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 7.65
• H-Bond Acceptor: 4
• 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	+	0.9779	97.79%
Caco-2	-	0.5845	58.45%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4188	41.88%
OATP2B1 inhibitior	-	0.7196	71.96%
OATP1B1 inhibitior	+	0.8720	87.20%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6100	61.00%
P-glycoprotein inhibitior	-	0.4920	49.20%
P-glycoprotein substrate	-	0.6252	62.52%
CYP3A4 substrate	+	0.6406	64.06%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7468	74.68%
CYP3A4 inhibition	-	0.8865	88.65%
CYP2C9 inhibition	-	0.8288	82.88%
CYP2C19 inhibition	-	0.7769	77.69%
CYP2D6 inhibition	-	0.9425	94.25%
CYP1A2 inhibition	-	0.7046	70.46%
CYP2C8 inhibition	-	0.6145	61.45%
CYP inhibitory promiscuity	-	0.8333	83.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5930	59.30%
Eye corrosion	-	0.9753	97.53%
Eye irritation	-	0.9021	90.21%
Skin irritation	-	0.7116	71.16%
Skin corrosion	-	0.9215	92.15%
Ames mutagenesis	-	0.5928	59.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4544	45.44%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6392	63.92%
skin sensitisation	-	0.7822	78.22%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6840	68.40%
Acute Oral Toxicity (c)	III	0.5200	52.00%
Estrogen receptor binding	+	0.7294	72.94%
Androgen receptor binding	+	0.7705	77.05%
Thyroid receptor binding	+	0.6070	60.70%
Glucocorticoid receptor binding	+	0.6819	68.19%
Aromatase binding	+	0.7549	75.49%
PPAR gamma	+	0.6015	60.15%
Honey bee toxicity	-	0.6487	64.87%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9769	97.69%

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	96.89%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.73%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.60%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.94%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.63%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.40%	95.58%
CHEMBL2581	P07339	Cathepsin D	89.63%	98.95%
CHEMBL233	P35372	Mu opioid receptor	89.13%	97.93%
CHEMBL325	Q13547	Histone deacetylase 1	88.95%	95.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.41%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.54%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.70%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.25%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.86%	92.88%
CHEMBL1907	P15144	Aminopeptidase N	83.80%	93.31%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.53%	91.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.33%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.06%	100.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.82%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.34%	93.56%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.72%	99.18%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.29%	89.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.14%	95.36%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	80.12%	97.31%

Plants that contains it

• Senecio selloi

Cross-Links

• PubChem: 85123088
• LOTUS: LTS0226871
• wikiData: Q104917896