2,6,10,15,19,23-Hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol

Details

• Internal ID: 04b2e0b1-efa7-423c-bbe3-357a5398f58e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2,6,10,15,19,23-hexamethyl-1-methylperoxytetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol
• SMILES (Canonical): CC(=CCCC=C(C)CCC=C(C)CCC(C(C)(COOC)O)O)CCC=C(C)CCC(C(C)(C)O)O
• SMILES (Isomeric): CC(=CCCC=C(C)CCC=C(C)CCC(C(C)(COOC)O)O)CCC=C(C)CCC(C(C)(C)O)O
• InChI: InChI=1S/C31H56O6/c1-24(15-11-17-26(3)19-21-28(32)30(5,6)34)13-9-10-14-25(2)16-12-18-27(4)20-22-29(33)31(7,35)23-37-36-8/h13-14,17-18,28-29,32-35H,9-12,15-16,19-23H2,1-8H3
• InChI Key: YYNMLQJLJBQYOP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₆O₆
• Molecular Weight: 524.80 g/mol
• Exact Mass: 524.40768950 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.49
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9248	92.48%
Caco-2	-	0.7465	74.65%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7250	72.50%
OATP2B1 inhibitior	-	0.7131	71.31%
OATP1B1 inhibitior	+	0.9120	91.20%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7541	75.41%
BSEP inhibitior	+	0.9715	97.15%
P-glycoprotein inhibitior	+	0.6458	64.58%
P-glycoprotein substrate	-	0.7332	73.32%
CYP3A4 substrate	+	0.5379	53.79%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.7661	76.61%
CYP3A4 inhibition	-	0.8792	87.92%
CYP2C9 inhibition	-	0.7664	76.64%
CYP2C19 inhibition	-	0.7720	77.20%
CYP2D6 inhibition	-	0.9158	91.58%
CYP1A2 inhibition	-	0.7820	78.20%
CYP2C8 inhibition	-	0.8065	80.65%
CYP inhibitory promiscuity	-	0.9290	92.90%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.6701	67.01%
Eye corrosion	-	0.9542	95.42%
Eye irritation	-	0.9071	90.71%
Skin irritation	-	0.6592	65.92%
Skin corrosion	-	0.9672	96.72%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6520	65.20%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	+	0.5215	52.15%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.8111	81.11%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5094	50.94%
Acute Oral Toxicity (c)	III	0.4732	47.32%
Estrogen receptor binding	+	0.6954	69.54%
Androgen receptor binding	-	0.6680	66.80%
Thyroid receptor binding	+	0.5757	57.57%
Glucocorticoid receptor binding	+	0.6235	62.35%
Aromatase binding	+	0.5968	59.68%
PPAR gamma	+	0.6119	61.19%
Honey bee toxicity	-	0.5584	55.84%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8543	85.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.64%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.04%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.73%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.95%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.36%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.13%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.57%	92.68%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.48%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.23%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.72%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.80%	97.21%
CHEMBL1907	P15144	Aminopeptidase N	80.52%	93.31%

Plants that contains it

• Ekebergia capensis

Cross-Links

• PubChem: 163060793
• LOTUS: LTS0238394
• wikiData: Q105368785