2,6,10,15,19,23-Hexamethyltetracosa-10,14,18,22-tetraene-2,3,6,7-tetrol

Details

• Internal ID: 8d2726b6-7f57-434d-a512-76789b07e579
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2,6,10,15,19,23-hexamethyltetracosa-10,14,18,22-tetraene-2,3,6,7-tetrol
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC=C(C)CCC(C(C)(CCC(C(C)(C)O)O)O)O)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC=C(C)CCC(C(C)(CCC(C(C)(C)O)O)O)O)C)C)C
• InChI: InChI=1S/C30H54O4/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-20-28(32)30(8,34)22-21-27(31)29(6,7)33/h13-15,18,27-28,31-34H,9-12,16-17,19-22H2,1-8H3
• InChI Key: ILPRRIDIERTIPO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₄O₄
• Molecular Weight: 478.70 g/mol
• Exact Mass: 478.40221020 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.94
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9474	94.74%
Caco-2	-	0.6555	65.55%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5861	58.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9177	91.77%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9707	97.07%
P-glycoprotein inhibitior	-	0.4931	49.31%
P-glycoprotein substrate	-	0.8041	80.41%
CYP3A4 substrate	+	0.5055	50.55%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7542	75.42%
CYP3A4 inhibition	-	0.8434	84.34%
CYP2C9 inhibition	-	0.8132	81.32%
CYP2C19 inhibition	-	0.7960	79.60%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.7644	76.44%
CYP2C8 inhibition	-	0.9247	92.47%
CYP inhibitory promiscuity	-	0.8951	89.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.7298	72.98%
Eye corrosion	-	0.9463	94.63%
Eye irritation	-	0.9146	91.46%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9793	97.93%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6469	64.69%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	+	0.6399	63.99%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.7941	79.41%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5989	59.89%
Acute Oral Toxicity (c)	III	0.5656	56.56%
Estrogen receptor binding	+	0.6063	60.63%
Androgen receptor binding	-	0.6963	69.63%
Thyroid receptor binding	+	0.5921	59.21%
Glucocorticoid receptor binding	+	0.6433	64.33%
Aromatase binding	+	0.6026	60.26%
PPAR gamma	+	0.6862	68.62%
Honey bee toxicity	-	0.7443	74.43%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9208	92.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.02%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.91%	92.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.48%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.32%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	90.22%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.89%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.18%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.98%	91.11%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.21%	92.68%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.21%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.67%	89.34%

Plants that contains it

• Entandrophragma cylindricum

Cross-Links

• PubChem: 162890696
• LOTUS: LTS0001086
• wikiData: Q105115365