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[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-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 d5d96c1a-5daf-4358-842a-53bb7c1bd098
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-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILES (Canonical) CC1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OCC34CCC(C56C3C(C(C5N(C4)C=O)(C7(CC(C8CC6C7C8OC)OC)O)O)OC)OC
SMILES (Isomeric) C[C@H]1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OC[C@@]34CC[C@@H]([C@@]56[C@@H]3[C@@H]([C@@]([C@H]5N(C4)C=O)([C@]7(C[C@@H]([C@H]8C[C@@H]6[C@@H]7[C@H]8OC)OC)O)O)OC)OC
InChI InChI=1S/C36H46N2O11/c1-18-12-25(40)38(30(18)41)22-9-7-6-8-19(22)31(42)49-16-33-11-10-24(46-3)35-21-13-20-23(45-2)14-34(43,26(21)27(20)47-4)36(44,29(48-5)28(33)35)32(35)37(15-33)17-39/h6-9,17-18,20-21,23-24,26-29,32,43-44H,10-16H2,1-5H3/t18-,20+,21+,23-,24-,26+,27-,28+,29-,32-,33-,34+,35-,36+/m0/s1
InChI Key OZQBBQXPYSZCGZ-IPVNYRSLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H46N2O11
Molecular Weight 682.80 g/mol
Exact Mass 682.31016029 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 1.17
H-Bond Acceptor 11
H-Bond Donor 2
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,9S,10S,13S,16S,17R,18S)-11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-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 - 0.5000 50.00%
Caco-2 - 0.8230 82.30%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6207 62.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8328 83.28%
OATP1B3 inhibitior + 0.9312 93.12%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9867 98.67%
P-glycoprotein inhibitior + 0.7908 79.08%
P-glycoprotein substrate + 0.7527 75.27%
CYP3A4 substrate + 0.7435 74.35%
CYP2C9 substrate - 0.5945 59.45%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition - 0.7963 79.63%
CYP2C9 inhibition - 0.8470 84.70%
CYP2C19 inhibition - 0.8617 86.17%
CYP2D6 inhibition - 0.9154 91.54%
CYP1A2 inhibition - 0.9393 93.93%
CYP2C8 inhibition + 0.7846 78.46%
CYP inhibitory promiscuity - 0.9248 92.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6103 61.03%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9275 92.75%
Skin irritation - 0.7876 78.76%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.7495 74.95%
Human Ether-a-go-go-Related Gene inhibition + 0.7260 72.60%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6676 66.76%
skin sensitisation - 0.8909 89.09%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8255 82.55%
Acute Oral Toxicity (c) III 0.5857 58.57%
Estrogen receptor binding + 0.8294 82.94%
Androgen receptor binding + 0.7744 77.44%
Thyroid receptor binding + 0.5458 54.58%
Glucocorticoid receptor binding + 0.7003 70.03%
Aromatase binding + 0.6843 68.43%
PPAR gamma + 0.7679 76.79%
Honey bee toxicity - 0.6968 69.68%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9302 93.02%

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 98.91% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.69% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.96% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.74% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.06% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.10% 98.95%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 90.52% 88.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.17% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 89.66% 98.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.60% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 88.02% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.82% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.70% 91.07%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.32% 92.67%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.67% 82.69%
CHEMBL1902 P62942 FK506-binding protein 1A 85.57% 97.05%
CHEMBL340 P08684 Cytochrome P450 3A4 85.56% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.00% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.75% 93.00%
CHEMBL5028 O14672 ADAM10 83.40% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.99% 94.45%
CHEMBL4208 P20618 Proteasome component C5 82.15% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.44% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.13% 97.33%
CHEMBL230 P35354 Cyclooxygenase-2 80.59% 89.63%

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 163061424
LOTUS LTS0000125
wikiData Q105204025