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[(1S,2R,7R,10S,11R,13R,15S)-15-methyl-7-(2-oxopropyl)-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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 52f05b65-2fe9-4c09-b7f1-216fc8d96f39
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1S,2R,7R,10S,11R,13R,15S)-15-methyl-7-(2-oxopropyl)-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC1CC2CC(C3CCC(N4C3(C1)C2CCC4)CC(=O)C)OC(=O)C=CC5=CC(=C(C=C5)O)OC
SMILES (Isomeric) C[C@H]1C[C@@H]2C[C@H]([C@H]3CC[C@@H](N4[C@@]3(C1)[C@@H]2CCC4)CC(=O)C)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC
InChI InChI=1S/C29H39NO5/c1-18-13-21-16-26(35-28(33)11-7-20-6-10-25(32)27(15-20)34-3)24-9-8-22(14-19(2)31)30-12-4-5-23(21)29(24,30)17-18/h6-7,10-11,15,18,21-24,26,32H,4-5,8-9,12-14,16-17H2,1-3H3/b11-7+/t18-,21+,22+,23+,24+,26+,29-/m0/s1
InChI Key CSRKHNAMAXGZFZ-OFCUCQFCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H39NO5
Molecular Weight 481.60 g/mol
Exact Mass 481.28282334 g/mol
Topological Polar Surface Area (TPSA) 76.10 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.98
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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RefChem:924511
((1S,2R,7R,10S,11R,13R,15S)-15-methyl-7-(2-oxopropyl)-6-azatetracyclo(8.6.0.01,6.02,13)hexadecan-11-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

2D Structure

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2D Structure of [(1S,2R,7R,10S,11R,13R,15S)-15-methyl-7-(2-oxopropyl)-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7931 79.31%
Caco-2 - 0.7364 73.64%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8288 82.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8812 88.12%
OATP1B3 inhibitior + 0.9165 91.65%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9514 95.14%
P-glycoprotein inhibitior + 0.7688 76.88%
P-glycoprotein substrate + 0.6350 63.50%
CYP3A4 substrate + 0.6856 68.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7471 74.71%
CYP3A4 inhibition - 0.7516 75.16%
CYP2C9 inhibition - 0.8535 85.35%
CYP2C19 inhibition - 0.8332 83.32%
CYP2D6 inhibition - 0.5396 53.96%
CYP1A2 inhibition - 0.7761 77.61%
CYP2C8 inhibition + 0.7716 77.16%
CYP inhibitory promiscuity - 0.8423 84.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6001 60.01%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9456 94.56%
Skin irritation - 0.7786 77.86%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7398 73.98%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.6528 65.28%
skin sensitisation - 0.8862 88.62%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9519 95.19%
Acute Oral Toxicity (c) III 0.7634 76.34%
Estrogen receptor binding + 0.8352 83.52%
Androgen receptor binding + 0.7541 75.41%
Thyroid receptor binding + 0.5368 53.68%
Glucocorticoid receptor binding + 0.7097 70.97%
Aromatase binding + 0.6054 60.54%
PPAR gamma + 0.5928 59.28%
Honey bee toxicity - 0.7687 76.87%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5645 56.45%
Fish aquatic toxicity + 0.9144 91.44%

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 99.39% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.01% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.54% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.71% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.07% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.98% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.78% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.34% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.32% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.33% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 89.61% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.40% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.38% 92.94%
CHEMBL4208 P20618 Proteasome component C5 86.85% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.05% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.39% 99.15%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.10% 91.03%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.01% 99.18%
CHEMBL2535 P11166 Glucose transporter 80.79% 98.75%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.29% 80.78%

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 101476301
LOTUS LTS0247305
wikiData Q104969520