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(2S,3R)-3-hydroxy-N-[4-[(2S,6S,8R)-2-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-1,7-dioxaspiro[5.5]undecan-8-yl]butyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-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 14c2179b-28d5-4411-99d5-dacedc5f023a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name (2S,3R)-3-hydroxy-N-[4-[(2S,6S,8R)-2-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-1,7-dioxaspiro[5.5]undecan-8-yl]butyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide
SMILES (Canonical) CC=CC(=O)CC1CCC(C(O1)CC(=O)NCC(C(C)C(=O)NCCCCC2CCCC3(O2)CCCC(O3)CCC(C)C=C(C)C(C)O)O)C
SMILES (Isomeric) C/C=C/C(=O)C[C@H]1CC[C@@H]([C@@H](O1)CC(=O)NC[C@@H]([C@H](C)C(=O)NCCCC[C@@H]2CCC[C@@]3(O2)CCC[C@H](O3)CC[C@H](C)/C=C(\C)/[C@H](C)O)O)C
InChI InChI=1S/C40H68N2O8/c1-7-12-32(44)24-35-19-17-28(3)37(48-35)25-38(46)42-26-36(45)30(5)39(47)41-22-9-8-13-33-14-10-20-40(49-33)21-11-15-34(50-40)18-16-27(2)23-29(4)31(6)43/h7,12,23,27-28,30-31,33-37,43,45H,8-11,13-22,24-26H2,1-6H3,(H,41,47)(H,42,46)/b12-7+,29-23+/t27-,28-,30-,31-,33+,34-,35+,36-,37-,40-/m0/s1
InChI Key JTYXFVLXXQMJHM-BGWIWUEPSA-N
Popularity 0 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) 6.07
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R)-3-hydroxy-N-[4-[(2S,6S,8R)-2-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-1,7-dioxaspiro[5.5]undecan-8-yl]butyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-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 - 0.8520 85.20%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7469 74.69%
OATP2B1 inhibitior - 0.7166 71.66%
OATP1B1 inhibitior + 0.8409 84.09%
OATP1B3 inhibitior + 0.9229 92.29%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8863 88.63%
P-glycoprotein inhibitior + 0.7356 73.56%
P-glycoprotein substrate + 0.7672 76.72%
CYP3A4 substrate + 0.7141 71.41%
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 + 0.6699 66.99%
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 - 0.9162 91.62%
Skin irritation - 0.7611 76.11%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6766 67.66%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5217 52.17%
skin sensitisation - 0.8621 86.21%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7237 72.37%
Acute Oral Toxicity (c) III 0.6291 62.91%
Estrogen receptor binding + 0.8323 83.23%
Androgen receptor binding + 0.6412 64.12%
Thyroid receptor binding - 0.5258 52.58%
Glucocorticoid receptor binding + 0.7577 75.77%
Aromatase binding + 0.6850 68.50%
PPAR gamma + 0.6955 69.55%
Honey bee toxicity - 0.7554 75.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
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 97.92% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.21% 83.82%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.43% 85.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.92% 96.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.71% 98.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.22% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 93.01% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.95% 98.75%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.90% 95.58%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.28% 96.47%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.08% 96.21%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.91% 95.71%
CHEMBL2514 O95665 Neurotensin receptor 2 90.75% 100.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 90.16% 89.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.93% 97.14%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.75% 97.29%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.71% 94.80%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.61% 95.50%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 88.91% 96.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.68% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.15% 100.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 88.09% 96.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.56% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.88% 98.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.75% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.56% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.51% 99.23%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.55% 97.31%
CHEMBL3401 O75469 Pregnane X receptor 84.50% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.14% 96.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.00% 96.77%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.60% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.13% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.06% 92.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.19% 90.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.05% 94.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.00% 95.69%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 81.85% 96.28%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.23% 89.67%
CHEMBL206 P03372 Estrogen receptor alpha 81.08% 97.64%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.07% 89.34%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.91% 89.50%

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 163104626
LOTUS LTS0018611
wikiData Q105135088