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[(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate

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 0c0554e7-688b-498b-8f59-9079550acd81
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
SMILES (Canonical) CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC)OC)OC)O)COC
SMILES (Isomeric) CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC)OC)OC)O)COC
InChI InChI=1S/C35H51NO11/c1-9-36-16-32(17-40-2)22(37)13-23(43-5)35-19-14-33(39)24(44-6)15-34(46-8,26(29(35)36)27(45-7)28(32)35)25(19)30(33)47-31(38)18-10-11-20(41-3)21(12-18)42-4/h10-12,19,22-30,37,39H,9,13-17H2,1-8H3/t19-,22-,23+,24+,25-,26+,27+,28-,29-,30-,32+,33+,34-,35+/m1/s1
InChI Key MVUNOMFCCVPVGZ-NRJUAHOSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H51NO11
Molecular Weight 661.80 g/mol
Exact Mass 661.34621144 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.78
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9440 94.40%
Caco-2 - 0.8038 80.38%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4811 48.11%
OATP2B1 inhibitior - 0.8612 86.12%
OATP1B1 inhibitior + 0.9132 91.32%
OATP1B3 inhibitior + 0.9411 94.11%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9253 92.53%
P-glycoprotein inhibitior + 0.7731 77.31%
P-glycoprotein substrate + 0.7734 77.34%
CYP3A4 substrate + 0.7068 70.68%
CYP2C9 substrate - 0.8137 81.37%
CYP2D6 substrate - 0.6566 65.66%
CYP3A4 inhibition - 0.7939 79.39%
CYP2C9 inhibition - 0.8771 87.71%
CYP2C19 inhibition - 0.8528 85.28%
CYP2D6 inhibition - 0.8214 82.14%
CYP1A2 inhibition - 0.8733 87.33%
CYP2C8 inhibition + 0.7913 79.13%
CYP inhibitory promiscuity - 0.9014 90.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5821 58.21%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.8032 80.32%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6939 69.39%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.6765 67.65%
skin sensitisation - 0.8580 85.80%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9019 90.19%
Acute Oral Toxicity (c) I 0.4088 40.88%
Estrogen receptor binding + 0.7546 75.46%
Androgen receptor binding + 0.7097 70.97%
Thyroid receptor binding + 0.5404 54.04%
Glucocorticoid receptor binding + 0.5803 58.03%
Aromatase binding + 0.7022 70.22%
PPAR gamma + 0.7163 71.63%
Honey bee toxicity - 0.7935 79.35%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5866 58.66%
Fish aquatic toxicity + 0.8996 89.96%

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 99.49% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.34% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.90% 85.14%
CHEMBL4208 P20618 Proteasome component C5 94.39% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.74% 92.94%
CHEMBL4040 P28482 MAP kinase ERK2 92.92% 83.82%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.19% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.89% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.72% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.50% 94.00%
CHEMBL2535 P11166 Glucose transporter 88.37% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.20% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.37% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 86.34% 91.19%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.96% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.10% 99.17%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 82.80% 87.16%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.53% 97.28%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 81.84% 87.50%
CHEMBL221 P23219 Cyclooxygenase-1 80.88% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.78% 97.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.72% 81.11%

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 163099921
LOTUS LTS0016260
wikiData Q105173326