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[(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-(4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl)penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

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 7ff36a62-4770-4187-999a-c0963559cfa5
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-(4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl)penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H41NO9/c1-15(8-11-22-24(31)27(14-34-27)25(32)26(6,33)37-22)7-10-21-16(2)13-20(18(4)36-21)28-23(30)12-9-17(3)35-19(5)29/h7-9,11-12,16-18,20-22,24-25,31-33H,10,13-14H2,1-6H3,(H,28,30)/b11-8+,12-9-,15-7+
InChI Key DQTXAXNYLWRTPB-ASAQNQBISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H41NO9
Molecular Weight 523.60 g/mol
Exact Mass 523.27813189 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.28
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-(4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl)penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5828 58.28%
Caco-2 - 0.8112 81.12%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.4663 46.63%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8683 86.83%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.6133 61.33%
P-glycoprotein inhibitior + 0.6096 60.96%
P-glycoprotein substrate + 0.6217 62.17%
CYP3A4 substrate + 0.7027 70.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8771 87.71%
CYP3A4 inhibition - 0.8850 88.50%
CYP2C9 inhibition - 0.8619 86.19%
CYP2C19 inhibition - 0.8571 85.71%
CYP2D6 inhibition - 0.9244 92.44%
CYP1A2 inhibition - 0.8937 89.37%
CYP2C8 inhibition + 0.6003 60.03%
CYP inhibitory promiscuity - 0.8488 84.88%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5502 55.02%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9488 94.88%
Skin irritation - 0.7343 73.43%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis + 0.5263 52.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4922 49.22%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6175 61.75%
skin sensitisation - 0.8448 84.48%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5806 58.06%
Acute Oral Toxicity (c) III 0.5878 58.78%
Estrogen receptor binding + 0.6483 64.83%
Androgen receptor binding + 0.6060 60.60%
Thyroid receptor binding - 0.4885 48.85%
Glucocorticoid receptor binding + 0.6801 68.01%
Aromatase binding + 0.5382 53.82%
PPAR gamma + 0.6590 65.90%
Honey bee toxicity - 0.6702 67.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8893 88.93%

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 98.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.06% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.10% 90.17%
CHEMBL2581 P07339 Cathepsin D 92.07% 98.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.08% 89.50%
CHEMBL3401 O75469 Pregnane X receptor 89.70% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.67% 89.34%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.88% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.86% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 88.41% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.32% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.78% 99.17%
CHEMBL3776 Q14790 Caspase-8 86.22% 97.06%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.20% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.97% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.93% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.77% 96.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.38% 96.77%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.23% 98.75%
CHEMBL5028 O14672 ADAM10 85.15% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.11% 96.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.08% 96.61%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.34% 97.28%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.21% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.92% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.42% 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 10369505
LOTUS LTS0201013
wikiData Q75059914