Physalien

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	914ee4fe-3525-448b-b06e-78b0cd7bf666
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name	[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate
SMILES (Canonical)	CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C
SMILES (Isomeric)	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C(=C(C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)/C)/C)(C)C
InChI	InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1
InChI Key	XACHQDDXHDTRLX-XLVVAOPESA-N
Popularity	20 references in papers

Physical and Chemical Properties

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Molecular Formula	C₇₂H₁₁₆O₄
Molecular Weight	1045.70 g/mol
Exact Mass	1044.88736218 g/mol
Topological Polar Surface Area (TPSA)	52.60 Å²
XlogP	26.70
Atomic LogP (AlogP)	22.61
H-Bond Acceptor	4
H-Bond Donor	0
Rotatable Bonds	40

Synonyms

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Zeaxanthin dipalmitate

144-67-2

UNII-570944I2YB

EINECS 205-635-9

570944I2YB

CHEBI:8183

DTXSID6048707

(3R,3R')-beta,beta-Carotene-3,3'-diyl dipalmitate

[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate

NCGC00182606-01

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	-	0.8436	84.36%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8703	87.03%
OATP2B1 inhibitior	-	0.5767	57.67%
OATP1B1 inhibitior	+	0.7957	79.57%
OATP1B3 inhibitior	+	0.9302	93.02%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.7730	77.30%
P-glycoprotein substrate	-	0.5454	54.54%
CYP3A4 substrate	+	0.6606	66.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8852	88.52%
CYP3A4 inhibition	-	0.6440	64.40%
CYP2C9 inhibition	-	0.8112	81.12%
CYP2C19 inhibition	-	0.6471	64.71%
CYP2D6 inhibition	-	0.9084	90.84%
CYP1A2 inhibition	-	0.9501	95.01%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.6900	69.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8166	81.66%
Carcinogenicity (trinary)	Non-required	0.6129	61.29%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9006	90.06%
Skin irritation	-	0.6486	64.86%
Skin corrosion	-	0.9903	99.03%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8369	83.69%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.5813	58.13%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5614	56.14%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.7587	75.87%
Acute Oral Toxicity (c)	III	0.7805	78.05%
Estrogen receptor binding	+	0.8384	83.84%
Androgen receptor binding	+	0.7893	78.93%
Thyroid receptor binding	+	0.6058	60.58%
Glucocorticoid receptor binding	+	0.7744	77.44%
Aromatase binding	+	0.5371	53.71%
PPAR gamma	+	0.7638	76.38%
Honey bee toxicity	-	0.8709	87.09%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.8163	81.63%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.75%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	94.23%	89.63%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	93.53%	91.71%
CHEMBL2996	Q05655	Protein kinase C delta	92.58%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.70%	96.95%
CHEMBL2581	P07339	Cathepsin D	91.15%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.22%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.02%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	89.60%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.46%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.07%	86.33%
CHEMBL1870	P28702	Retinoid X receptor beta	87.77%	95.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.03%	85.94%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.32%	92.94%
CHEMBL2061	P19793	Retinoid X receptor alpha	85.20%	91.67%
CHEMBL5255	O00206	Toll-like receptor 4	84.93%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.46%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.24%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.05%	97.21%
CHEMBL2004	P48443	Retinoid X receptor gamma	82.51%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.42%	92.08%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.32%	95.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.16%	97.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.74%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.10%	94.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.06%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.86%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.19%	97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Alkekengi officinarum