2-[6-(3,7,11,15,19,23,27-Heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoxy)-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: 71f12178-2a93-4295-8fc0-9530f2e70fbf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
• IUPAC Name: 2-[6-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoxy)-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
• InChI: InChI=1S/C45H74O9/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-51-44-43(50)41(48)39(30-53-44)54-45-42(49)40(47)38(46)29-52-45/h15,17,19,21,23,25,27,38-50H,9-14,16,18,20,22,24,26,28-30H2,1-8H3
• InChI Key: USODGXJIUBQISQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₉
• Molecular Weight: 759.10 g/mol
• Exact Mass: 758.53328393 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 9.10
• Atomic LogP (AlogP): 8.23
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5820	58.20%
Caco-2	-	0.8579	85.79%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8375	83.75%
OATP2B1 inhibitior	-	0.7215	72.15%
OATP1B1 inhibitior	+	0.9249	92.49%
OATP1B3 inhibitior	+	0.8621	86.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9255	92.55%
P-glycoprotein inhibitior	+	0.7392	73.92%
P-glycoprotein substrate	-	0.8004	80.04%
CYP3A4 substrate	+	0.6005	60.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8282	82.82%
CYP3A4 inhibition	-	0.8861	88.61%
CYP2C9 inhibition	-	0.8803	88.03%
CYP2C19 inhibition	-	0.8189	81.89%
CYP2D6 inhibition	-	0.9114	91.14%
CYP1A2 inhibition	-	0.8831	88.31%
CYP2C8 inhibition	-	0.7652	76.52%
CYP inhibitory promiscuity	-	0.9498	94.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6961	69.61%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9081	90.81%
Skin irritation	-	0.7399	73.99%
Skin corrosion	-	0.9589	95.89%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6889	68.89%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.7697	76.97%
skin sensitisation	-	0.8632	86.32%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7512	75.12%
Acute Oral Toxicity (c)	III	0.6778	67.78%
Estrogen receptor binding	+	0.8122	81.22%
Androgen receptor binding	-	0.6343	63.43%
Thyroid receptor binding	-	0.5302	53.02%
Glucocorticoid receptor binding	+	0.6551	65.51%
Aromatase binding	+	0.5896	58.96%
PPAR gamma	+	0.7039	70.39%
Honey bee toxicity	-	0.7307	73.07%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9403	94.03%

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	96.49%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.35%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.88%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.16%	93.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.36%	85.14%
CHEMBL2039	P27338	Monoamine oxidase B	81.74%	92.51%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.56%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.19%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73836858
• LOTUS: LTS0217084
• wikiData: Q105278382