2-[(2E,4E,6E,8E,10Z,12E,14Z,16E,18E,20E,22E,24E,26Z)-6,11,15,19,23,27,31-heptamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

Details

• Internal ID: 76638546-fd91-4f49-ad80-33ebc143f5ca
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: 2-[(2E,4E,6E,8E,10Z,12E,14Z,16E,18E,20E,22E,24E,26Z)-6,11,15,19,23,27,31-heptamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
• InChI: InChI=1S/C50H68O2/c1-38(2)21-15-24-41(5)26-17-28-43(7)30-19-32-44(8)31-18-29-42(6)27-16-25-39(3)22-13-14-23-40(4)33-20-34-45(9)47-35-48-49(10,11)36-46(51)37-50(48,12)52-47/h13-14,16-23,25-35,46-47,51H,15,24,36-37H2,1-12H3/b14-13+,25-16+,28-17+,29-18+,32-19+,33-20+,39-22-,40-23+,41-26-,42-27-,43-30+,44-31+,45-34+
• InChI Key: PEXNTENPZQOUIE-PBXRXYGDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₆₈O₂
• Molecular Weight: 701.10 g/mol
• Exact Mass: 700.52193141 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 16.10
• Atomic LogP (AlogP): 13.96
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	-	0.8361	83.61%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4187	41.87%
OATP2B1 inhibitior	+	0.7162	71.62%
OATP1B1 inhibitior	+	0.8144	81.44%
OATP1B3 inhibitior	+	0.9608	96.08%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9973	99.73%
P-glycoprotein inhibitior	+	0.8019	80.19%
P-glycoprotein substrate	-	0.5787	57.87%
CYP3A4 substrate	+	0.6452	64.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7436	74.36%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.8612	86.12%
CYP2C19 inhibition	-	0.7831	78.31%
CYP2D6 inhibition	-	0.9263	92.63%
CYP1A2 inhibition	-	0.6903	69.03%
CYP2C8 inhibition	-	0.5749	57.49%
CYP inhibitory promiscuity	-	0.7767	77.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5237	52.37%
Eye corrosion	-	0.9725	97.25%
Eye irritation	-	0.9100	91.00%
Skin irritation	+	0.5094	50.94%
Skin corrosion	-	0.9141	91.41%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8962	89.62%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5822	58.22%
skin sensitisation	+	0.6087	60.87%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5781	57.81%
Acute Oral Toxicity (c)	III	0.6427	64.27%
Estrogen receptor binding	+	0.7977	79.77%
Androgen receptor binding	+	0.7678	76.78%
Thyroid receptor binding	+	0.6901	69.01%
Glucocorticoid receptor binding	+	0.7085	70.85%
Aromatase binding	-	0.5616	56.16%
PPAR gamma	+	0.7330	73.30%
Honey bee toxicity	-	0.7629	76.29%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.7208	72.08%

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	98.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.64%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.92%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	87.34%	90.17%
CHEMBL2581	P07339	Cathepsin D	86.68%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.07%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.69%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.05%	92.94%

Plants that contains it

• Galium verum

Cross-Links

• PubChem: 5321013
• NPASS: NPC88034