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[5-[[2,5-Dimethyl-6-[3-methyl-5-[3,4,6-trihydroxy-4-(hydroxymethyl)-6-methyloxan-2-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 f3efe4c8-734f-44db-99af-bfee7fc49f47
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name [5-[[2,5-dimethyl-6-[3-methyl-5-[3,4,6-trihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILES (Canonical) CC1CC(C(OC1CC=C(C)C=CC2C(C(CC(O2)(C)O)(CO)O)O)C)NC(=O)C=CC(C)OC(=O)C
SMILES (Isomeric) CC1CC(C(OC1CC=C(C)C=CC2C(C(CC(O2)(C)O)(CO)O)O)C)NC(=O)C=CC(C)OC(=O)C
InChI InChI=1S/C27H43NO9/c1-16(8-11-23-25(32)27(34,15-29)14-26(6,33)37-23)7-10-22-17(2)13-21(19(4)36-22)28-24(31)12-9-18(3)35-20(5)30/h7-9,11-12,17-19,21-23,25,29,32-34H,10,13-15H2,1-6H3,(H,28,31)
InChI Key MQWSQWUOLNPUPZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H43NO9
Molecular Weight 525.60 g/mol
Exact Mass 525.29378195 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.27
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[[2,5-Dimethyl-6-[3-methyl-5-[3,4,6-trihydroxy-4-(hydroxymethyl)-6-methyloxan-2-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 - 0.7109 71.09%
Caco-2 - 0.8122 81.22%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.5263 52.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8594 85.94%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6355 63.55%
P-glycoprotein inhibitior + 0.6104 61.04%
P-glycoprotein substrate + 0.5709 57.09%
CYP3A4 substrate + 0.7104 71.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8829 88.29%
CYP3A4 inhibition - 0.8865 88.65%
CYP2C9 inhibition - 0.8976 89.76%
CYP2C19 inhibition - 0.8948 89.48%
CYP2D6 inhibition - 0.9219 92.19%
CYP1A2 inhibition - 0.9323 93.23%
CYP2C8 inhibition + 0.5903 59.03%
CYP inhibitory promiscuity - 0.8460 84.60%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5909 59.09%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9502 95.02%
Skin irritation - 0.7472 74.72%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4518 45.18%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5800 58.00%
skin sensitisation - 0.8535 85.35%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.4830 48.30%
Acute Oral Toxicity (c) III 0.6584 65.84%
Estrogen receptor binding + 0.6250 62.50%
Androgen receptor binding + 0.6430 64.30%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6304 63.04%
Aromatase binding + 0.5484 54.84%
PPAR gamma + 0.6478 64.78%
Honey bee toxicity - 0.7028 70.28%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8073 80.73%

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 98.94% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.39% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.94% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.78% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 90.52% 94.73%
CHEMBL2581 P07339 Cathepsin D 90.51% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.13% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.02% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.01% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.71% 85.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.36% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.32% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.27% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 89.19% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.53% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.13% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.45% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.68% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.61% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.26% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.05% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.96% 86.33%
CHEMBL3776 Q14790 Caspase-8 81.77% 97.06%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.55% 96.47%
CHEMBL5028 O14672 ADAM10 81.18% 97.50%
CHEMBL4040 P28482 MAP kinase ERK2 80.92% 83.82%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.60% 96.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.30% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 162816200
LOTUS LTS0049419
wikiData Q104171985