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(E,7R,9S)-N-[(2S)-2-hydroxy-2-[(3R,4R)-4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl]-3-methoxypropyl]-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 1c0bfcbb-b7d7-459a-b35b-ff16f33229f8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
IUPAC Name (E,7R,9S)-N-[(2S)-2-hydroxy-2-[(3R,4R)-4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl]-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H55NO6/c1-8-9-10-11-13-16-23(2)19-25(38-7)17-14-12-15-18-27(33)32-21-31(36,22-37-6)26-20-24(3)28(34)30(4,5)29(26)35/h12,14,20,23-25,28,34,36H,8-11,13,15-19,21-22H2,1-7H3,(H,32,33)/b14-12+/t23-,24+,25-,28+,31-/m0/s1
InChI Key SINXTMMIEHVQHI-RHBPDXIHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H55NO6
Molecular Weight 537.80 g/mol
Exact Mass 537.40293847 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.14
H-Bond Acceptor 6
H-Bond Donor 3
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-[(2S)-2-hydroxy-2-[(3R,4R)-4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl]-3-methoxypropyl]-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 + 0.9721 97.21%
Caco-2 - 0.7661 76.61%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8759 87.59%
OATP2B1 inhibitior - 0.5668 56.68%
OATP1B1 inhibitior + 0.8053 80.53%
OATP1B3 inhibitior + 0.9294 92.94%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7541 75.41%
BSEP inhibitior + 0.8458 84.58%
P-glycoprotein inhibitior + 0.7051 70.51%
P-glycoprotein substrate + 0.7097 70.97%
CYP3A4 substrate + 0.6900 69.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8975 89.75%
CYP3A4 inhibition - 0.7560 75.60%
CYP2C9 inhibition - 0.8820 88.20%
CYP2C19 inhibition - 0.9063 90.63%
CYP2D6 inhibition - 0.8717 87.17%
CYP1A2 inhibition - 0.8743 87.43%
CYP2C8 inhibition + 0.5816 58.16%
CYP inhibitory promiscuity - 0.9815 98.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6072 60.72%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9382 93.82%
Skin irritation - 0.7674 76.74%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4682 46.82%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5108 51.08%
skin sensitisation - 0.8073 80.73%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7721 77.21%
Acute Oral Toxicity (c) III 0.6407 64.07%
Estrogen receptor binding + 0.5448 54.48%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.5444 54.44%
Glucocorticoid receptor binding + 0.7034 70.34%
Aromatase binding + 0.6047 60.47%
PPAR gamma - 0.5418 54.18%
Honey bee toxicity - 0.8422 84.22%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6478 64.78%
Fish aquatic toxicity + 0.6731 67.31%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.34% 89.63%
CHEMBL2581 P07339 Cathepsin D 99.17% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.94% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.34% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.05% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.23% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 94.32% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 94.31% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.04% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.52% 90.71%
CHEMBL4040 P28482 MAP kinase ERK2 90.36% 83.82%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 89.45% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.69% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.40% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 88.38% 94.73%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.19% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.39% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.09% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.85% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.26% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.12% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.12% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.94% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 84.16% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 83.93% 92.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.71% 92.86%
CHEMBL299 P17252 Protein kinase C alpha 82.94% 98.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.86% 82.69%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.33% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.29% 95.71%
CHEMBL3891 P07384 Calpain 1 80.43% 93.04%

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 162845989
LOTUS LTS0230247
wikiData Q105253885