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[(1R,2R,3R,4R,5R,6S,8R,9S,10S,13R,16R,17S,18S)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-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 7a698e85-31c4-4dd1-b96d-8652f643337b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1R,2R,3R,4R,5R,6S,8R,9S,10S,13R,16R,17S,18S)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C=CC7=CC=CC=C7)OC)O)OC)O)COC
SMILES (Isomeric) CCN1C[C@]2(CC[C@H]([C@]34[C@H]2[C@@H]([C@H]([C@@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@@H]6OC(=O)/C=C/C7=CC=CC=C7)OC)O)OC)O)COC
InChI InChI=1S/C33H45NO7/c1-5-34-17-31(18-38-2)14-13-23(35)33-21-15-20-22(39-3)16-32(37,26(30(33)34)28(40-4)29(31)33)25(21)27(20)41-24(36)12-11-19-9-7-6-8-10-19/h6-12,20-23,25-30,35,37H,5,13-18H2,1-4H3/b12-11+/t20-,21-,22+,23-,25-,26-,27-,28-,29+,30+,31-,32-,33-/m1/s1
InChI Key QNCJLCAJHJQEGR-QFYIKRPXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H45NO7
Molecular Weight 567.70 g/mol
Exact Mass 567.31960277 g/mol
Topological Polar Surface Area (TPSA) 97.70 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3R,4R,5R,6S,8R,9S,10S,13R,16R,17S,18S)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-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 + 0.9167 91.67%
Caco-2 - 0.7834 78.34%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Lysosomes 0.4123 41.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8855 88.55%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7599 75.99%
BSEP inhibitior + 0.9778 97.78%
P-glycoprotein inhibitior + 0.6036 60.36%
P-glycoprotein substrate + 0.6905 69.05%
CYP3A4 substrate + 0.7106 71.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8055 80.55%
CYP3A4 inhibition - 0.8100 81.00%
CYP2C9 inhibition - 0.9122 91.22%
CYP2C19 inhibition - 0.8982 89.82%
CYP2D6 inhibition - 0.8990 89.90%
CYP1A2 inhibition - 0.9092 90.92%
CYP2C8 inhibition + 0.7485 74.85%
CYP inhibitory promiscuity - 0.9175 91.75%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5847 58.47%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9280 92.80%
Skin irritation - 0.7779 77.79%
Skin corrosion - 0.9416 94.16%
Ames mutagenesis - 0.6640 66.40%
Human Ether-a-go-go-Related Gene inhibition + 0.8403 84.03%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5243 52.43%
skin sensitisation - 0.8657 86.57%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.9299 92.99%
Acute Oral Toxicity (c) III 0.4715 47.15%
Estrogen receptor binding + 0.8301 83.01%
Androgen receptor binding + 0.7122 71.22%
Thyroid receptor binding + 0.6310 63.10%
Glucocorticoid receptor binding + 0.5702 57.02%
Aromatase binding + 0.7167 71.67%
PPAR gamma + 0.7281 72.81%
Honey bee toxicity - 0.7617 76.17%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 0.8929 89.29%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.47% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.98% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.51% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.71% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.96% 96.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.72% 94.08%
CHEMBL2581 P07339 Cathepsin D 92.47% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.75% 95.56%
CHEMBL5028 O14672 ADAM10 89.81% 97.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.29% 90.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.08% 91.11%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.84% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.13% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.08% 94.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.06% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.79% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.98% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.74% 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 162871125
LOTUS LTS0148160
wikiData Q105224328