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(E,7R,9S)-N-[(1R,2R)-1-[(1S,4S,5S,6R)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide

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 4525741d-7d23-4497-8798-6c1f5bcddc5a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
IUPAC Name (E,7R,9S)-N-[(1R,2R)-1-[(1S,4S,5S,6R)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide
SMILES (Canonical) CCCCCCCC(C)CC(CC=CCCC(=O)NC(COC)C(C1C(C(C(C(C1=O)(C)C)O)C)O)O)OC
SMILES (Isomeric) CCCCCCC[C@H](C)C[C@H](C/C=C/CCC(=O)N[C@H](COC)[C@@H]([C@@H]1[C@@H]([C@@H]([C@@H](C(C1=O)(C)C)O)C)O)O)OC
InChI InChI=1S/C31H57NO7/c1-8-9-10-11-13-16-21(2)19-23(39-7)17-14-12-15-18-25(33)32-24(20-38-6)28(35)26-27(34)22(3)29(36)31(4,5)30(26)37/h12,14,21-24,26-29,34-36H,8-11,13,15-20H2,1-7H3,(H,32,33)/b14-12+/t21-,22-,23-,24+,26-,27+,28-,29-/m0/s1
InChI Key OOOJZFAEKGDVGZ-JMSWYKQDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H57NO7
Molecular Weight 555.80 g/mol
Exact Mass 555.41350316 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 7
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 (E,7R,9S)-N-[(1R,2R)-1-[(1S,4S,5S,6R)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9735 97.35%
Caco-2 - 0.8112 81.12%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8746 87.46%
OATP2B1 inhibitior - 0.5719 57.19%
OATP1B1 inhibitior + 0.8153 81.53%
OATP1B3 inhibitior + 0.9136 91.36%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8041 80.41%
BSEP inhibitior + 0.7190 71.90%
P-glycoprotein inhibitior + 0.6340 63.40%
P-glycoprotein substrate + 0.7262 72.62%
CYP3A4 substrate + 0.6971 69.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8605 86.05%
CYP3A4 inhibition - 0.5272 52.72%
CYP2C9 inhibition - 0.8136 81.36%
CYP2C19 inhibition - 0.8421 84.21%
CYP2D6 inhibition - 0.8511 85.11%
CYP1A2 inhibition - 0.8625 86.25%
CYP2C8 inhibition - 0.5667 56.67%
CYP inhibitory promiscuity - 0.9584 95.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6795 67.95%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9422 94.22%
Skin irritation - 0.7953 79.53%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8317 83.17%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5483 54.83%
skin sensitisation - 0.8555 85.55%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7368 73.68%
Acute Oral Toxicity (c) III 0.6457 64.57%
Estrogen receptor binding + 0.6468 64.68%
Androgen receptor binding - 0.4847 48.47%
Thyroid receptor binding - 0.6016 60.16%
Glucocorticoid receptor binding + 0.6651 66.51%
Aromatase binding + 0.5796 57.96%
PPAR gamma + 0.5349 53.49%
Honey bee toxicity - 0.8727 87.27%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5178 51.78%
Fish aquatic toxicity + 0.8440 84.40%

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 99.23% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.96% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.18% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 97.30% 90.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.96% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.33% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 95.14% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.85% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 93.71% 98.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.76% 92.88%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.66% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.78% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.73% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.59% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.84% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.38% 91.81%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.96% 96.00%
CHEMBL2996 Q05655 Protein kinase C delta 88.92% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.71% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.54% 95.71%
CHEMBL1907 P15144 Aminopeptidase N 87.38% 93.31%
CHEMBL5255 O00206 Toll-like receptor 4 87.02% 92.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.76% 89.34%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.20% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.65% 96.90%
CHEMBL256 P0DMS8 Adenosine A3 receptor 84.53% 95.93%
CHEMBL301 P24941 Cyclin-dependent kinase 2 82.84% 91.23%
CHEMBL340 P08684 Cytochrome P450 3A4 82.48% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.42% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.07% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 80.10% 94.75%

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 163188331
LOTUS LTS0190726
wikiData Q105195520