Synechoxanthin

Details

• Internal ID: 03537781-a6bc-4a8a-ab01-c8b25b3185d8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-carboxy-2,3-dimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3-dimethylbenzoic acid
• InChI: InChI=1S/C40H44O4/c1-27(15-11-17-29(3)19-21-35-23-25-37(39(41)42)33(7)31(35)5)13-9-10-14-28(2)16-12-18-30(4)20-22-36-24-26-38(40(43)44)34(8)32(36)6/h9-26H,1-8H3,(H,41,42)(H,43,44)/b10-9+,15-11+,16-12+,21-19+,22-20+,27-13+,28-14+,29-17+,30-18+
• InChI Key: BFYXFUUHZKWAJW-TUOVYMBRSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₄O₄
• Molecular Weight: 588.80 g/mol
• Exact Mass: 588.32395988 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 12.30
• Atomic LogP (AlogP): 10.50
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

• DTXSID501046678

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9739	97.39%
Caco-2	-	0.7939	79.39%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8983	89.83%
OATP2B1 inhibitior	+	0.5662	56.62%
OATP1B1 inhibitior	+	0.8630	86.30%
OATP1B3 inhibitior	+	0.8736	87.36%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9701	97.01%
P-glycoprotein inhibitior	+	0.8070	80.70%
P-glycoprotein substrate	-	0.9054	90.54%
CYP3A4 substrate	-	0.6111	61.11%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.9054	90.54%
CYP3A4 inhibition	-	0.8696	86.96%
CYP2C9 inhibition	-	0.6932	69.32%
CYP2C19 inhibition	-	0.6593	65.93%
CYP2D6 inhibition	-	0.7754	77.54%
CYP1A2 inhibition	-	0.6487	64.87%
CYP2C8 inhibition	-	0.7428	74.28%
CYP inhibitory promiscuity	-	0.5508	55.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5151	51.51%
Carcinogenicity (trinary)	Non-required	0.6683	66.83%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.8711	87.11%
Skin irritation	-	0.7183	71.83%
Skin corrosion	-	0.9688	96.88%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8710	87.10%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.5862	58.62%
skin sensitisation	+	0.5965	59.65%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6756	67.56%
Acute Oral Toxicity (c)	IV	0.4993	49.93%
Estrogen receptor binding	+	0.8277	82.77%
Androgen receptor binding	+	0.7086	70.86%
Thyroid receptor binding	+	0.6869	68.69%
Glucocorticoid receptor binding	+	0.7696	76.96%
Aromatase binding	+	0.5308	53.08%
PPAR gamma	+	0.7474	74.74%
Honey bee toxicity	-	0.9499	94.99%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	91.16%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.92%	81.11%
CHEMBL2581	P07339	Cathepsin D	90.10%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.74%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.90%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.24%	97.36%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.03%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.91%	93.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	81.78%	96.47%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.91%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	80.39%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.06%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44237248
• LOTUS: LTS0043025
• wikiData: Q76545887