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3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[[2-[6-[(E)-2-hydroxypent-3-enyl]-4-methyloxan-2-yl]acetyl]amino]-2-methylbutanamide

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 0c43ba76-9031-43ae-b3d8-4f9aa1e33234
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
IUPAC Name 3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[[2-[6-[(E)-2-hydroxypent-3-enyl]-4-methyloxan-2-yl]acetyl]amino]-2-methylbutanamide
SMILES (Canonical) CC=CC(CC1CC(CC(O1)CC(=O)NCC(C(C)C(=O)NCCCC2C(CCC3(O2)CCCC(O3)CCC(C)C=C(C)C(C)O)C)O)C)O
SMILES (Isomeric) C/C=C/C(CC1CC(CC(O1)CC(=O)NCC(C(C)C(=O)NCCCC2C(CCC3(O2)CCCC(O3)CCC(C)/C=C(\C)/C(C)O)C)O)C)O
InChI InChI=1S/C40H70N2O8/c1-8-11-32(44)23-34-21-27(3)22-35(48-34)24-38(46)42-25-36(45)30(6)39(47)41-19-10-13-37-28(4)16-18-40(50-37)17-9-12-33(49-40)15-14-26(2)20-29(5)31(7)43/h8,11,20,26-28,30-37,43-45H,9-10,12-19,21-25H2,1-7H3,(H,41,47)(H,42,46)/b11-8+,29-20+
InChI Key RJOSUTGDUUPBKV-KNEXMGAHSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C40H70N2O8
Molecular Weight 707.00 g/mol
Exact Mass 706.51321720 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.72
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 18

Synonyms

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3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[[2-[6-[(E)-2-hydroxypent-3-enyl]-4-methyloxan-2-yl]acetyl]amino]-2-methylbutanamide
2H-Pyran-2-acetamide, tetrahydro-6-(2-hydroxy-3-pentenyl)-N-(2-hydroxy-4-((3-(8-(6-hydroxy-3,5-dimethyl-4-heptenyl)-3-methyl-1,7-dioxaspiro(5.5)undec-2-yl)propyl)amino)-3-methyl-4-oxobutyl)-4-methyl-

2D Structure

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2D Structure of 3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[[2-[6-[(E)-2-hydroxypent-3-enyl]-4-methyloxan-2-yl]acetyl]amino]-2-methylbutanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8135 81.35%
Caco-2 - 0.8599 85.99%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7469 74.69%
OATP2B1 inhibitior - 0.5824 58.24%
OATP1B1 inhibitior + 0.8368 83.68%
OATP1B3 inhibitior + 0.9229 92.29%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8334 83.34%
P-glycoprotein inhibitior + 0.7371 73.71%
P-glycoprotein substrate + 0.7712 77.12%
CYP3A4 substrate + 0.7315 73.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8545 85.45%
CYP3A4 inhibition - 0.7903 79.03%
CYP2C9 inhibition - 0.8926 89.26%
CYP2C19 inhibition - 0.8572 85.72%
CYP2D6 inhibition - 0.9119 91.19%
CYP1A2 inhibition - 0.8891 88.91%
CYP2C8 inhibition + 0.7064 70.64%
CYP inhibitory promiscuity - 0.9542 95.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5732 57.32%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9175 91.75%
Skin irritation - 0.7611 76.11%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7388 73.88%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5869 58.69%
skin sensitisation - 0.8621 86.21%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6125 61.25%
Acute Oral Toxicity (c) III 0.6291 62.91%
Estrogen receptor binding + 0.8282 82.82%
Androgen receptor binding + 0.6398 63.98%
Thyroid receptor binding - 0.5571 55.71%
Glucocorticoid receptor binding + 0.7237 72.37%
Aromatase binding + 0.6516 65.16%
PPAR gamma + 0.6957 69.57%
Honey bee toxicity - 0.6707 67.07%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8099 80.99%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.98% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.62% 98.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.88% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.60% 96.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.24% 98.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.20% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.89% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 92.85% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.68% 97.14%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.60% 98.33%
CHEMBL2514 O95665 Neurotensin receptor 2 92.48% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.01% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.97% 92.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.97% 95.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.68% 85.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.39% 100.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 90.12% 96.33%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.96% 97.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.77% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.41% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.24% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.03% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 87.97% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 87.94% 92.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.78% 90.08%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.14% 91.24%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.12% 89.50%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 87.00% 96.28%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.45% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.39% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 86.04% 98.03%
CHEMBL206 P03372 Estrogen receptor alpha 85.46% 97.64%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.15% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.84% 99.23%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.60% 89.33%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.58% 97.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.49% 95.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.34% 94.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 84.25% 96.67%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.21% 97.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.01% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.51% 99.17%
CHEMBL259 P32245 Melanocortin receptor 4 82.51% 95.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.47% 93.56%
CHEMBL3785 Q8TDS4 Hydroxycarboxylic acid receptor 2 82.35% 94.05%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.15% 89.67%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.92% 97.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.02% 82.38%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.87% 94.66%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.69% 90.71%

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 6439503
LOTUS LTS0107048
wikiData Q105237643