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[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-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 2b35d8aa-cbd8-47c7-96e6-31d1a631bddd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H47NO8/c1-7-34-16-31(17-37-2)13-12-23(40-5)33-21-14-20-22(39-4)15-32(36,25(29(33)34)27(41-6)28(31)33)24(21)26(20)42-30(35)18-8-10-19(38-3)11-9-18/h8-11,20-29,36H,7,12-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27+,28-,29-,31+,32-,33+/m1/s1
InChI Key FMMJXXGCEYKVKQ-NWPPUUMPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H47NO8
Molecular Weight 585.70 g/mol
Exact Mass 585.33016746 g/mol
Topological Polar Surface Area (TPSA) 95.90 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.03
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-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 + 0.8919 89.19%
Caco-2 - 0.7561 75.61%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.5026 50.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8847 88.47%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5599 55.99%
BSEP inhibitior + 0.9618 96.18%
P-glycoprotein inhibitior + 0.7231 72.31%
P-glycoprotein substrate + 0.7117 71.17%
CYP3A4 substrate + 0.7260 72.60%
CYP2C9 substrate - 0.8048 80.48%
CYP2D6 substrate - 0.6579 65.79%
CYP3A4 inhibition - 0.7375 73.75%
CYP2C9 inhibition - 0.8868 88.68%
CYP2C19 inhibition - 0.8573 85.73%
CYP2D6 inhibition - 0.7873 78.73%
CYP1A2 inhibition - 0.8859 88.59%
CYP2C8 inhibition + 0.7551 75.51%
CYP inhibitory promiscuity - 0.8746 87.46%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6101 61.01%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9144 91.44%
Skin irritation - 0.7936 79.36%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.6940 69.40%
Human Ether-a-go-go-Related Gene inhibition + 0.8234 82.34%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5243 52.43%
skin sensitisation - 0.8669 86.69%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8593 85.93%
Acute Oral Toxicity (c) III 0.5493 54.93%
Estrogen receptor binding + 0.8373 83.73%
Androgen receptor binding + 0.7369 73.69%
Thyroid receptor binding + 0.5825 58.25%
Glucocorticoid receptor binding - 0.4678 46.78%
Aromatase binding + 0.6990 69.90%
PPAR gamma + 0.7152 71.52%
Honey bee toxicity - 0.8004 80.04%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8117 81.17%

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 99.63% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.81% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.67% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.78% 97.09%
CHEMBL4208 P20618 Proteasome component C5 95.25% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.34% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.02% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.14% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.88% 93.99%
CHEMBL340 P08684 Cytochrome P450 3A4 87.71% 91.19%
CHEMBL2581 P07339 Cathepsin D 86.84% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.66% 92.62%
CHEMBL3820 P35557 Hexokinase type IV 86.46% 91.96%
CHEMBL226 P30542 Adenosine A1 receptor 86.08% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.26% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.71% 91.07%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.42% 90.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.32% 96.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.20% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.02% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.90% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.84% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.44% 94.00%
CHEMBL1871 P10275 Androgen Receptor 82.15% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.65% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.42% 96.38%
CHEMBL2535 P11166 Glucose transporter 80.22% 98.75%

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 forrestii

Cross-Links

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PubChem 163083346
LOTUS LTS0059685
wikiData Q104997909