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3-hydroxy-N-[3-[8-(6-hydroxy-3,5-dimethylhept-4-enyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[3-methyl-6-(2-oxopent-3-enyl)oxan-2-yl]acetyl]amino]butanamide

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 d37ed05c-9041-4d0c-874c-6907e183abc9
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-(6-hydroxy-3,5-dimethylhept-4-enyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[3-methyl-6-(2-oxopent-3-enyl)oxan-2-yl]acetyl]amino]butanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H68N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30-31,33-37,43,45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)
InChI Key HXZRMADPDYFMEB-UHFFFAOYSA-N
Popularity 46 references in papers

Physical and Chemical Properties

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Molecular Formula C40H68N2O8
Molecular Weight 705.00 g/mol
Exact Mass 704.49756713 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.93
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 18

Synonyms

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DTXSID101029630
115566-02-4

2D Structure

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

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 - 0.8581 85.81%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7469 74.69%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8361 83.61%
OATP1B3 inhibitior + 0.9229 92.29%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9083 90.83%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.7599 75.99%
CYP3A4 substrate + 0.7172 71.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8868 88.68%
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 + 0.7087 70.87%
CYP inhibitory promiscuity - 0.9542 95.42%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5732 57.32%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.7611 76.11%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7443 74.43%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5217 52.17%
skin sensitisation - 0.8621 86.21%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7099 70.99%
Acute Oral Toxicity (c) III 0.6291 62.91%
Estrogen receptor binding + 0.8269 82.69%
Androgen receptor binding + 0.6440 64.40%
Thyroid receptor binding - 0.5340 53.40%
Glucocorticoid receptor binding + 0.7207 72.07%
Aromatase binding + 0.6317 63.17%
PPAR gamma + 0.6936 69.36%
Honey bee toxicity - 0.7286 72.86%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
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
CHEMBL2581 P07339 Cathepsin D 97.76% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.51% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 95.99% 83.82%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.95% 98.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.45% 96.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.69% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.44% 92.88%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.14% 95.58%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.80% 98.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.69% 94.80%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 91.47% 97.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.71% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 90.57% 91.19%
CHEMBL2514 O95665 Neurotensin receptor 2 90.25% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.14% 97.09%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 90.02% 89.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.93% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.34% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.32% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.13% 96.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.95% 97.29%
CHEMBL1075317 P61964 WD repeat-containing protein 5 88.88% 96.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.60% 85.31%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 88.23% 96.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.96% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.00% 94.45%
CHEMBL206 P03372 Estrogen receptor alpha 86.96% 97.64%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.47% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.38% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.00% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.35% 91.24%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.26% 98.33%
CHEMBL5255 O00206 Toll-like receptor 4 85.19% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 85.08% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.22% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.37% 90.08%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.12% 89.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.80% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.56% 96.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.33% 89.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.94% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.42% 94.66%
CHEMBL284 P27487 Dipeptidyl peptidase IV 81.12% 95.69%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 81.05% 96.28%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.96% 97.56%

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 114822
LOTUS LTS0151997
wikiData Q105035208