2-Methoxy-6,10,15,19,23-pentamethyltetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol

Details

• Internal ID: da326ba2-b11c-46cc-9f3e-abc2c1ba0cb5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 2-methoxy-6,10,15,19,23-pentamethyltetracosa-6,10,14,18-tetraene-2,3,22,23-tetrol
• SMILES (Canonical): CC(=CCCC=C(C)CCC=C(C)CCC(C(C)(O)OC)O)CCC=C(C)CCC(C(C)(C)O)O
• SMILES (Isomeric): CC(=CCCC=C(C)CCC=C(C)CCC(C(C)(O)OC)O)CCC=C(C)CCC(C(C)(C)O)O
• InChI: InChI=1S/C30H54O5/c1-23(15-11-17-25(3)19-21-27(31)29(5,6)33)13-9-10-14-24(2)16-12-18-26(4)20-22-28(32)30(7,34)35-8/h13-14,17-18,27-28,31-34H,9-12,15-16,19-22H2,1-8H3
• InChI Key: IZGNUJSKBSFDBM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₄O₅
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.39712482 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 6.52
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9140	91.40%
Caco-2	-	0.7159	71.59%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6854	68.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9265	92.65%
OATP1B3 inhibitior	+	0.9173	91.73%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9673	96.73%
P-glycoprotein inhibitior	+	0.5896	58.96%
P-glycoprotein substrate	-	0.8253	82.53%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7982	79.82%
CYP2D6 substrate	-	0.7928	79.28%
CYP3A4 inhibition	-	0.8915	89.15%
CYP2C9 inhibition	-	0.7322	73.22%
CYP2C19 inhibition	-	0.7746	77.46%
CYP2D6 inhibition	-	0.9314	93.14%
CYP1A2 inhibition	-	0.7654	76.54%
CYP2C8 inhibition	-	0.8782	87.82%
CYP inhibitory promiscuity	-	0.9134	91.34%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.7320	73.20%
Eye corrosion	-	0.9590	95.90%
Eye irritation	-	0.9052	90.52%
Skin irritation	-	0.5811	58.11%
Skin corrosion	-	0.9842	98.42%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7109	71.09%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.5472	54.72%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.7608	76.08%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5349	53.49%
Acute Oral Toxicity (c)	III	0.4939	49.39%
Estrogen receptor binding	+	0.5715	57.15%
Androgen receptor binding	-	0.6915	69.15%
Thyroid receptor binding	+	0.6017	60.17%
Glucocorticoid receptor binding	+	0.6878	68.78%
Aromatase binding	+	0.6458	64.58%
PPAR gamma	+	0.6884	68.84%
Honey bee toxicity	-	0.6147	61.47%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9168	91.68%

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	94.84%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.89%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.98%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.10%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.76%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.48%	91.11%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.27%	92.68%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.36%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.34%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.00%	97.21%

Plants that contains it

• Ekebergia capensis

Cross-Links

• PubChem: 163060668
• LOTUS: LTS0113132
• wikiData: Q105123197