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[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

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 257c01e0-7f14-4db6-9c51-b4c58713d67c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O
InChI InChI=1S/C37H50N2O10/c1-7-38-18-34(19-49-32(42)20-10-8-9-11-23(20)39-26(40)12-13-27(39)41)15-14-25(45-3)36-22-16-21-24(44-2)17-35(48-6,28(22)29(21)46-4)37(43,33(36)38)31(47-5)30(34)36/h8-11,21-22,24-25,28-31,33,43H,7,12-19H2,1-6H3/t21-,22-,24+,25+,28-,29+,30-,31+,33+,34+,35-,36+,37-/m1/s1
InChI Key WAXVSCGXYAIWJM-SBONBFDRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H50N2O10
Molecular Weight 682.80 g/mol
Exact Mass 682.34654580 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.44
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 10

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,9S,10S,13S,16S,17R,18S)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8114 81.14%
Caco-2 - 0.8110 81.10%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6779 67.79%
OATP2B1 inhibitior - 0.5742 57.42%
OATP1B1 inhibitior + 0.8728 87.28%
OATP1B3 inhibitior + 0.9258 92.58%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9947 99.47%
P-glycoprotein inhibitior + 0.7756 77.56%
P-glycoprotein substrate + 0.6798 67.98%
CYP3A4 substrate + 0.7397 73.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7627 76.27%
CYP3A4 inhibition - 0.8124 81.24%
CYP2C9 inhibition - 0.8183 81.83%
CYP2C19 inhibition - 0.7925 79.25%
CYP2D6 inhibition - 0.9122 91.22%
CYP1A2 inhibition - 0.9514 95.14%
CYP2C8 inhibition + 0.7749 77.49%
CYP inhibitory promiscuity - 0.8155 81.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6376 63.76%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9139 91.39%
Skin irritation - 0.8080 80.80%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7040 70.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7548 75.48%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5941 59.41%
skin sensitisation - 0.8918 89.18%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8900 89.00%
Acute Oral Toxicity (c) III 0.6269 62.69%
Estrogen receptor binding + 0.8009 80.09%
Androgen receptor binding + 0.7589 75.89%
Thyroid receptor binding - 0.4942 49.42%
Glucocorticoid receptor binding + 0.6338 63.38%
Aromatase binding + 0.7160 71.60%
PPAR gamma + 0.7652 76.52%
Honey bee toxicity - 0.7589 75.89%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8991 89.91%

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 99.24% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.33% 97.25%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 94.72% 92.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.44% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.96% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.72% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 91.30% 90.17%
CHEMBL2581 P07339 Cathepsin D 90.33% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 89.21% 83.82%
CHEMBL340 P08684 Cytochrome P450 3A4 88.07% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.22% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.17% 92.62%
CHEMBL4208 P20618 Proteasome component C5 86.15% 90.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.98% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.89% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.08% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.02% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.27% 91.07%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.19% 88.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.30% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.06% 94.08%

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 orientale

Cross-Links

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PubChem 162953338
LOTUS LTS0044920
wikiData Q105300523