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[(5S,6S,8R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-en-4-yl] 4-methoxybenzoate

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 8529e379-4f41-4e63-9269-57e8dd3a8ef4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(5S,6S,8R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-en-4-yl] 4-methoxybenzoate
SMILES (Canonical) CCN1CC2(C=CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C8=CC=C(C=C8)OC)OC)OC)COC
SMILES (Isomeric) CCN1CC2(C=CC(C34C2C(C(C31)[C@]5(C[C@@H]([C@]6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C8=CC=C(C=C8)OC)OC)OC)COC
InChI InChI=1S/C41H51NO11/c1-8-42-21-38(22-46-2)18-17-28(49-5)41-27-19-39(45)29(50-6)20-40(31(34(41)42)32(51-7)33(38)41,53-37(44)24-11-15-26(48-4)16-12-24)30(27)35(39)52-36(43)23-9-13-25(47-3)14-10-23/h9-18,27-35,45H,8,19-22H2,1-7H3/t27?,28?,29-,30?,31?,32?,33?,34?,35?,38?,39-,40+,41?/m0/s1
InChI Key SIMJMGSWMMIKTI-OAPGPWPUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H51NO11
Molecular Weight 733.80 g/mol
Exact Mass 733.34621144 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(5S,6S,8R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-en-4-yl] 4-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9522 95.22%
Caco-2 - 0.8162 81.62%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4057 40.57%
OATP2B1 inhibitior - 0.7124 71.24%
OATP1B1 inhibitior + 0.8814 88.14%
OATP1B3 inhibitior + 0.9336 93.36%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9952 99.52%
P-glycoprotein inhibitior + 0.8588 85.88%
P-glycoprotein substrate + 0.6681 66.81%
CYP3A4 substrate + 0.7107 71.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7221 72.21%
CYP3A4 inhibition - 0.7045 70.45%
CYP2C9 inhibition - 0.8811 88.11%
CYP2C19 inhibition - 0.8606 86.06%
CYP2D6 inhibition - 0.8767 87.67%
CYP1A2 inhibition - 0.8755 87.55%
CYP2C8 inhibition + 0.7410 74.10%
CYP inhibitory promiscuity - 0.9167 91.67%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5264 52.64%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9150 91.50%
Skin irritation - 0.7865 78.65%
Skin corrosion - 0.9416 94.16%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8607 86.07%
Micronuclear + 0.5159 51.59%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8623 86.23%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7846 78.46%
Acute Oral Toxicity (c) I 0.4244 42.44%
Estrogen receptor binding + 0.8243 82.43%
Androgen receptor binding + 0.7644 76.44%
Thyroid receptor binding + 0.6272 62.72%
Glucocorticoid receptor binding + 0.7316 73.16%
Aromatase binding + 0.6529 65.29%
PPAR gamma + 0.7647 76.47%
Honey bee toxicity - 0.8317 83.17%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9768 97.68%

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 99.55% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.11% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.88% 86.33%
CHEMBL4208 P20618 Proteasome component C5 94.73% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.17% 85.14%
CHEMBL2581 P07339 Cathepsin D 90.83% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.84% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.78% 95.89%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.17% 81.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.03% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.03% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.62% 94.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 86.41% 87.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.52% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 85.27% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.09% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.66% 91.07%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.93% 94.97%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 83.29% 96.47%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.60% 92.94%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.41% 94.08%
CHEMBL3820 P35557 Hexokinase type IV 80.03% 91.96%

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.
Aconitum episcopale

Cross-Links

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PubChem 5318984
LOTUS LTS0034062
wikiData Q105253842