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3-hydroxy-N-[6-hydroxy-9-(8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl)-9-methoxy-7-methylnona-2,4-dienyl]-2,2,4-trimethyl-10-(2-methyl-1,3-oxazol-5-yl)deca-4,6,8-trienamide

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 215b9797-74aa-4f18-982b-f1a7b4ed7ab2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name 3-hydroxy-N-[6-hydroxy-9-(8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl)-9-methoxy-7-methylnona-2,4-dienyl]-2,2,4-trimethyl-10-(2-methyl-1,3-oxazol-5-yl)deca-4,6,8-trienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H53N3O9/c1-23(17-13-10-11-14-18-28-22-39-27(5)49-28)31(42)35(6,7)33(44)38-20-16-12-15-19-29(41)24(2)21-30(47-9)37(46)25(3)32(43)40(8)36(37)26(4)48-34(36)45/h10-17,19,22,24-26,29-31,41-42,46H,18,20-21H2,1-9H3,(H,38,44)
InChI Key AIFNQWJNODEFQR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H53N3O9
Molecular Weight 683.80 g/mol
Exact Mass 683.37818028 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.13
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-hydroxy-N-[6-hydroxy-9-(8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl)-9-methoxy-7-methylnona-2,4-dienyl]-2,2,4-trimethyl-10-(2-methyl-1,3-oxazol-5-yl)deca-4,6,8-trienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8476 84.76%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.3562 35.62%
OATP2B1 inhibitior + 0.7187 71.87%
OATP1B1 inhibitior + 0.8084 80.84%
OATP1B3 inhibitior + 0.9234 92.34%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9409 94.09%
P-glycoprotein inhibitior + 0.7704 77.04%
P-glycoprotein substrate + 0.8509 85.09%
CYP3A4 substrate + 0.7230 72.30%
CYP2C9 substrate - 0.8056 80.56%
CYP2D6 substrate - 0.8773 87.73%
CYP3A4 inhibition - 0.9583 95.83%
CYP2C9 inhibition - 0.8242 82.42%
CYP2C19 inhibition - 0.7773 77.73%
CYP2D6 inhibition - 0.9087 90.87%
CYP1A2 inhibition - 0.7978 79.78%
CYP2C8 inhibition + 0.6534 65.34%
CYP inhibitory promiscuity - 0.9315 93.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.4914 49.14%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9194 91.94%
Skin irritation - 0.7575 75.75%
Skin corrosion - 0.9195 91.95%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7401 74.01%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6701 67.01%
skin sensitisation - 0.8377 83.77%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7647 76.47%
Acute Oral Toxicity (c) III 0.5700 57.00%
Estrogen receptor binding + 0.7915 79.15%
Androgen receptor binding + 0.7073 70.73%
Thyroid receptor binding + 0.6388 63.88%
Glucocorticoid receptor binding + 0.6938 69.38%
Aromatase binding + 0.5854 58.54%
PPAR gamma + 0.7346 73.46%
Honey bee toxicity - 0.6523 65.23%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.6656 66.56%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.43% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.31% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.12% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.44% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.74% 89.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.38% 96.90%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.38% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.84% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.52% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.50% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.17% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.89% 96.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.87% 95.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.26% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 85.41% 94.73%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.39% 100.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.82% 94.42%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.77% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.06% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.05% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.89% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.77% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.44% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.39% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.23% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.21% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.14% 100.00%

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 72419
LOTUS LTS0103406
wikiData Q104912719