3,4-Dihydrospirilloxanthin

Details

• Internal ID: f2002ed1-60e7-4bf1-ab31-ea13878c156e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26-dodecaene
• InChI: InChI=1S/C42H62O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-19,21-31H,20,32-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
• InChI Key: SWAVOVMQOZIPBB-MJNMNOQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₂O₂
• Molecular Weight: 598.90 g/mol
• Exact Mass: 598.47498122 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 13.90
• Atomic LogP (AlogP): 12.41
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 19

Synonyms

• SCHEMBL2837930
• CHEBI:166683
• LMPR01070176
• Q63399590
• (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26-dodecaene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	-	0.7952	79.52%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4419	44.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8138	81.38%
OATP1B3 inhibitior	+	0.9189	91.89%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9947	99.47%
P-glycoprotein inhibitior	+	0.8220	82.20%
P-glycoprotein substrate	-	0.7233	72.33%
CYP3A4 substrate	+	0.5707	57.07%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7504	75.04%
CYP3A4 inhibition	-	0.9023	90.23%
CYP2C9 inhibition	-	0.8902	89.02%
CYP2C19 inhibition	-	0.7739	77.39%
CYP2D6 inhibition	-	0.9332	93.32%
CYP1A2 inhibition	-	0.8132	81.32%
CYP2C8 inhibition	-	0.7404	74.04%
CYP inhibitory promiscuity	-	0.7153	71.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.5064	50.64%
Eye corrosion	-	0.7157	71.57%
Eye irritation	-	0.8994	89.94%
Skin irritation	+	0.8209	82.09%
Skin corrosion	-	0.9899	98.99%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9455	94.55%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6827	68.27%
skin sensitisation	+	0.8567	85.67%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.5748	57.48%
Acute Oral Toxicity (c)	III	0.7711	77.11%
Estrogen receptor binding	+	0.8333	83.33%
Androgen receptor binding	-	0.5257	52.57%
Thyroid receptor binding	+	0.7548	75.48%
Glucocorticoid receptor binding	+	0.6902	69.02%
Aromatase binding	-	0.5483	54.83%
PPAR gamma	+	0.7477	74.77%
Honey bee toxicity	-	0.8484	84.84%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.5557	55.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.95%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.96%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.50%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.13%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.90%	96.95%
CHEMBL1870	P28702	Retinoid X receptor beta	80.99%	95.00%
CHEMBL2885	P07451	Carbonic anhydrase III	80.36%	87.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16061284
• LOTUS: LTS0200255
• wikiData: Q63399590