methyl (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoate

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	06a50a17-631e-4784-b4bd-8b8cebb04b07
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name	methyl (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoate
SMILES (Canonical)	CC(C=CCCC=CC=CC=C(C)C(=O)OC)C(C(C)C(C=CC=CC=CC=CC=CC=CCC(C(C)C(=O)CC(CC(C=CCC(CC(CC(C=CCC(CC(C=CCC(CC(CCCN)O)O)O)O)O)O)O)O)O)OS(=O)(=O)O)O)O
SMILES (Isomeric)	CC(/C=C/CC/C=C/C=C/C=C(\C)/C(=O)OC)C(C(C)C(/C=C/C=C/C=C/C=C/C=C/C=C/CC(C(C)C(=O)CC(CC(/C=C/CC(CC(CC(/C=C/CC(CC(/C=C/CC(CC(CCCN)O)O)O)O)O)O)O)O)O)OS(=O)(=O)O)O)O
InChI	InChI=1S/C63H99NO18S/c1-46(28-20-16-12-11-13-17-21-29-47(2)63(77)81-5)62(76)49(4)59(74)37-22-18-14-9-7-6-8-10-15-19-23-38-61(82-83(78,79)80)48(3)60(75)45-58(73)44-55(70)35-26-34-54(69)43-57(72)42-53(68)33-25-32-51(66)40-50(65)30-24-31-52(67)41-56(71)36-27-39-64/h6-11,13-15,17-26,28-30,33,35,37,46,48-59,61-62,65-74,76H,12,16,27,31-32,34,36,38-45,64H2,1-5H3,(H,78,79,80)/b8-6+,9-7+,13-11+,15-10+,18-14+,21-17+,23-19+,28-20+,30-24+,33-25+,35-26+,37-22+,47-29+
InChI Key	HUOIIZNMKHLPEN-CREACGIXSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₆₃H₉₉NO₁₈S
Molecular Weight	1190.50 g/mol
Exact Mass	1189.65828648 g/mol
Topological Polar Surface Area (TPSA)	364.00 Å²
XlogP	2.70
Atomic LogP (AlogP)	5.84
H-Bond Acceptor	18
H-Bond Donor	13
Rotatable Bonds	46

Synonyms

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There are no found synonyms.

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	-	0.4750	47.50%
Caco-2	-	0.8605	86.05%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4365	43.65%
OATP2B1 inhibitior	-	0.7202	72.02%
OATP1B1 inhibitior	+	0.8511	85.11%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9709	97.09%
P-glycoprotein inhibitior	+	0.7398	73.98%
P-glycoprotein substrate	+	0.7846	78.46%
CYP3A4 substrate	+	0.7096	70.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.9526	95.26%
CYP2C9 inhibition	-	0.7510	75.10%
CYP2C19 inhibition	-	0.7379	73.79%
CYP2D6 inhibition	-	0.8512	85.12%
CYP1A2 inhibition	-	0.7327	73.27%
CYP2C8 inhibition	+	0.6396	63.96%
CYP inhibitory promiscuity	-	0.9295	92.95%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	+	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.6557	65.57%
Eye corrosion	-	0.9608	96.08%
Eye irritation	-	0.8999	89.99%
Skin irritation	-	0.7627	76.27%
Skin corrosion	-	0.8827	88.27%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8142	81.42%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5930	59.30%
skin sensitisation	-	0.7730	77.30%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6688	66.88%
Acute Oral Toxicity (c)	III	0.5824	58.24%
Estrogen receptor binding	+	0.7805	78.05%
Androgen receptor binding	+	0.7150	71.50%
Thyroid receptor binding	+	0.6233	62.33%
Glucocorticoid receptor binding	+	0.7286	72.86%
Aromatase binding	-	0.5566	55.66%
PPAR gamma	+	0.7739	77.39%
Honey bee toxicity	-	0.6653	66.53%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8082	80.82%

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	97.93%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.80%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.64%	91.11%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	94.73%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.90%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.37%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.74%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	91.47%	94.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.63%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	89.09%	94.73%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.97%	95.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.40%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	88.20%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.29%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.20%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.13%	92.88%
CHEMBL4040	P28482	MAP kinase ERK2	86.68%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.39%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.26%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.70%	96.90%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.44%	92.29%
CHEMBL340	P08684	Cytochrome P450 3A4	84.35%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.35%	93.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.68%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.33%	94.45%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.46%	92.32%
CHEMBL4581	P52732	Kinesin-like protein 1	80.40%	93.18%

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.