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(2E,6E,8E)-33-amino-4,10,12,19,22-pentahydroxy-2,6,9,19,31,32-hexamethyl-5,24,29-trimethylidene-15,18,28-trioxotritriaconta-2,6,8-trienoic acid

Table of Contents

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 e4125e0a-f837-4c16-a3d9-21d7d10d5b0e
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
IUPAC Name (2E,6E,8E)-33-amino-4,10,12,19,22-pentahydroxy-2,6,9,19,31,32-hexamethyl-5,24,29-trimethylidene-15,18,28-trioxotritriaconta-2,6,8-trienoic acid
SMILES (Canonical) CC(CC(=C)C(=O)CCCC(=C)CC(CCC(C)(C(=O)CCC(=O)CCC(CC(C(=CC=C(C)C(=C)C(C=C(C)C(=O)O)O)C)O)O)O)O)C(C)CN
SMILES (Isomeric) CC(CC(=C)C(=O)CCCC(=C)CC(CCC(C)(C(=O)CCC(=O)CCC(CC(/C(=C/C=C(\C)/C(=C)C(/C=C(\C)/C(=O)O)O)/C)O)O)O)O)C(C)CN
InChI InChI=1S/C42H67NO10/c1-26(11-10-12-37(47)30(5)22-29(4)32(7)25-43)21-36(46)19-20-42(9,53)40(50)18-17-34(44)15-16-35(45)24-38(48)28(3)14-13-27(2)33(8)39(49)23-31(6)41(51)52/h13-14,23,29,32,35-36,38-39,45-46,48-49,53H,1,5,8,10-12,15-22,24-25,43H2,2-4,6-7,9H3,(H,51,52)/b27-13+,28-14+,31-23+
InChI Key IMKGASSTXBJDFK-KFFFGKAPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H67NO10
Molecular Weight 746.00 g/mol
Exact Mass 745.47649733 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 5.39
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 29

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,6E,8E)-33-amino-4,10,12,19,22-pentahydroxy-2,6,9,19,31,32-hexamethyl-5,24,29-trimethylidene-15,18,28-trioxotritriaconta-2,6,8-trienoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7135 71.35%
Caco-2 - 0.8544 85.44%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4932 49.32%
OATP2B1 inhibitior - 0.7195 71.95%
OATP1B1 inhibitior + 0.8625 86.25%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7271 72.71%
BSEP inhibitior + 0.8193 81.93%
P-glycoprotein inhibitior + 0.7391 73.91%
P-glycoprotein substrate + 0.7127 71.27%
CYP3A4 substrate + 0.6826 68.26%
CYP2C9 substrate - 0.5973 59.73%
CYP2D6 substrate - 0.8688 86.88%
CYP3A4 inhibition - 0.7763 77.63%
CYP2C9 inhibition - 0.7759 77.59%
CYP2C19 inhibition - 0.7883 78.83%
CYP2D6 inhibition - 0.8957 89.57%
CYP1A2 inhibition - 0.7628 76.28%
CYP2C8 inhibition + 0.6097 60.97%
CYP inhibitory promiscuity - 0.9496 94.96%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.6314 63.14%
Eye corrosion - 0.9753 97.53%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.6769 67.69%
Skin corrosion - 0.9529 95.29%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6573 65.73%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7126 71.26%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6467 64.67%
Acute Oral Toxicity (c) III 0.6114 61.14%
Estrogen receptor binding + 0.8369 83.69%
Androgen receptor binding + 0.6844 68.44%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6915 69.15%
Aromatase binding + 0.6524 65.24%
PPAR gamma + 0.7142 71.42%
Honey bee toxicity - 0.7249 72.49%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7052 70.52%
Fish aquatic toxicity + 0.8671 86.71%

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
CHEMBL2581 P07339 Cathepsin D 97.97% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.10% 92.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.89% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.54% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.05% 93.56%
CHEMBL284 P27487 Dipeptidyl peptidase IV 91.56% 95.69%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.09% 95.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.68% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.67% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 89.26% 94.73%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.15% 85.94%
CHEMBL340 P08684 Cytochrome P450 3A4 87.32% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.42% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.38% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.33% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.00% 86.33%
CHEMBL4581 P52732 Kinesin-like protein 1 85.65% 93.18%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.31% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.33% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.09% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 83.57% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.23% 89.50%
CHEMBL206 P03372 Estrogen receptor alpha 80.52% 97.64%
CHEMBL2996 Q05655 Protein kinase C delta 80.31% 97.79%
CHEMBL233 P35372 Mu opioid receptor 80.27% 97.93%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101962200
LOTUS LTS0188627
wikiData Q105115721