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[(1R,2R,3R,4R,5R,6S,8R,9S,10S,13R,16S,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] 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 bcb5725b-ea5c-4f99-8876-f34f02364b5e
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,16S,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] 4-methoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H45NO8/c1-6-33-15-30(16-37-2)12-11-22(34)32-20-13-19-21(39-4)14-31(36,24(28(32)33)26(40-5)27(30)32)23(20)25(19)41-29(35)17-7-9-18(38-3)10-8-17/h7-10,19-28,34,36H,6,11-16H2,1-5H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28+,30-,31-,32-/m1/s1
InChI Key PMCAUYATZKXGHU-CZVKQBOWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H45NO8
Molecular Weight 571.70 g/mol
Exact Mass 571.31451739 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.38
H-Bond Acceptor 9
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,16S,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] 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 + 0.9123 91.23%
Caco-2 - 0.7829 78.29%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.4888 48.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8900 89.00%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6849 68.49%
BSEP inhibitior + 0.9218 92.18%
P-glycoprotein inhibitior + 0.6611 66.11%
P-glycoprotein substrate + 0.7280 72.80%
CYP3A4 substrate + 0.7253 72.53%
CYP2C9 substrate - 0.8137 81.37%
CYP2D6 substrate - 0.6566 65.66%
CYP3A4 inhibition - 0.7902 79.02%
CYP2C9 inhibition - 0.8978 89.78%
CYP2C19 inhibition - 0.8709 87.09%
CYP2D6 inhibition - 0.8676 86.76%
CYP1A2 inhibition - 0.8934 89.34%
CYP2C8 inhibition + 0.7140 71.40%
CYP inhibitory promiscuity - 0.8997 89.97%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6022 60.22%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.7966 79.66%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis - 0.6840 68.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7833 78.33%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5257 52.57%
skin sensitisation - 0.8745 87.45%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8848 88.48%
Acute Oral Toxicity (c) III 0.4724 47.24%
Estrogen receptor binding + 0.8310 83.10%
Androgen receptor binding + 0.7292 72.92%
Thyroid receptor binding + 0.5939 59.39%
Glucocorticoid receptor binding - 0.5067 50.67%
Aromatase binding + 0.6552 65.52%
PPAR gamma + 0.6960 69.60%
Honey bee toxicity - 0.7931 79.31%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8422 84.22%

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 98.93% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.51% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.46% 86.33%
CHEMBL4208 P20618 Proteasome component C5 94.11% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.02% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.51% 95.89%
CHEMBL2581 P07339 Cathepsin D 90.79% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 90.61% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.32% 92.94%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 89.06% 90.24%
CHEMBL340 P08684 Cytochrome P450 3A4 87.48% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.96% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.87% 96.00%
CHEMBL1871 P10275 Androgen Receptor 86.66% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.28% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.98% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.69% 97.28%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.94% 93.99%
CHEMBL3820 P35557 Hexokinase type IV 82.50% 91.96%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.87% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.43% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.31% 94.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 80.52% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.21% 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 162880454
LOTUS LTS0160229
wikiData Q105211388