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[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate

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 1421abcf-383c-43e2-b33e-bc4a73f11824
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,18R)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate
SMILES (Canonical) CCC(C)C(=O)OC1C2CC3C1C(CC2OC)(C4(C(C5C36C4N(CC5(CCC6OC)COC(=O)C7=CC=CC=C7N)CC)OC)O)O
SMILES (Isomeric) CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](C[C@@H]2OC)([C@]4([C@@H]([C@H]5[C@]36[C@@H]4N(C[C@@]5(CC[C@@H]6OC)COC(=O)C7=CC=CC=C7N)CC)OC)O)O
InChI InChI=1S/C36H52N2O9/c1-7-19(3)30(39)47-27-21-15-22-26(27)34(41,16-24(21)43-4)36(42)29(45-6)28-33(18-46-31(40)20-11-9-10-12-23(20)37)14-13-25(44-5)35(22,28)32(36)38(8-2)17-33/h9-12,19,21-22,24-29,32,41-42H,7-8,13-18,37H2,1-6H3/t19-,21+,22+,24-,25-,26+,27-,28+,29+,32-,33-,34+,35-,36+/m0/s1
InChI Key PTCGTOJPHUAXFR-QNZLDOJSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H52N2O9
Molecular Weight 656.80 g/mol
Exact Mass 656.36728124 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.66
H-Bond Acceptor 11
H-Bond Donor 3
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,18R)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5136 51.36%
Caco-2 - 0.8152 81.52%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4996 49.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8621 86.21%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9396 93.96%
P-glycoprotein inhibitior + 0.7156 71.56%
P-glycoprotein substrate + 0.7778 77.78%
CYP3A4 substrate + 0.7298 72.98%
CYP2C9 substrate - 0.5881 58.81%
CYP2D6 substrate - 0.8092 80.92%
CYP3A4 inhibition - 0.7277 72.77%
CYP2C9 inhibition - 0.8918 89.18%
CYP2C19 inhibition - 0.8782 87.82%
CYP2D6 inhibition - 0.8568 85.68%
CYP1A2 inhibition - 0.8701 87.01%
CYP2C8 inhibition + 0.7475 74.75%
CYP inhibitory promiscuity - 0.9646 96.46%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5970 59.70%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9268 92.68%
Skin irritation - 0.7718 77.18%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3735 37.35%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5452 54.52%
skin sensitisation - 0.8710 87.10%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.9241 92.41%
Acute Oral Toxicity (c) III 0.5415 54.15%
Estrogen receptor binding + 0.8151 81.51%
Androgen receptor binding + 0.7702 77.02%
Thyroid receptor binding + 0.5361 53.61%
Glucocorticoid receptor binding + 0.6459 64.59%
Aromatase binding + 0.7192 71.92%
PPAR gamma + 0.7273 72.73%
Honey bee toxicity - 0.7030 70.30%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9116 91.16%

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 99.80% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.96% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 97.31% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.09% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.17% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 92.66% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 91.33% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.28% 91.11%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.81% 89.62%
CHEMBL2581 P07339 Cathepsin D 90.19% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.85% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.39% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.08% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.09% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 86.31% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.52% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.23% 92.62%
CHEMBL5028 O14672 ADAM10 82.67% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.33% 91.19%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.34% 96.67%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.68% 95.58%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.44% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.27% 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.
Delphinium potaninii

Cross-Links

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PubChem 162967472
LOTUS LTS0024597
wikiData Q105214545