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[(1S,2R,3R,4S,5S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-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 21ea6594-934d-4761-9033-967dca71b3c3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-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) CCN1CC2(CCC(C34C2C(C(C31)(C5(CCC6CC4C5C6OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(CC[C@H]6C[C@@H]4[C@@H]5[C@H]6OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C
InChI InChI=1S/C36H48N2O9/c1-6-37-17-33(18-47-31(41)21-9-7-8-10-23(21)38-25(39)15-19(2)30(38)40)13-12-24(44-3)35-22-16-20-11-14-34(42,26(22)27(20)45-4)36(43,32(35)37)29(46-5)28(33)35/h7-10,19-20,22,24,26-29,32,42-43H,6,11-18H2,1-5H3/t19-,20-,22+,24-,26+,27-,28+,29-,32-,33-,34+,35-,36+/m0/s1
InChI Key NYZNHVPTUJDTPC-VUGQNDJHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48N2O9
Molecular Weight 652.80 g/mol
Exact Mass 652.33598111 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.41
H-Bond Acceptor 10
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 [(1S,2R,3R,4S,5S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-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 + 0.7378 73.78%
Caco-2 - 0.8125 81.25%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6126 61.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8457 84.57%
OATP1B3 inhibitior + 0.9294 92.94%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9871 98.71%
P-glycoprotein inhibitior + 0.7697 76.97%
P-glycoprotein substrate + 0.7402 74.02%
CYP3A4 substrate + 0.7330 73.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7782 77.82%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9387 93.87%
CYP2C8 inhibition + 0.7699 76.99%
CYP inhibitory promiscuity - 0.9484 94.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6126 61.26%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9298 92.98%
Skin irritation - 0.7895 78.95%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7205 72.05%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6642 66.42%
skin sensitisation - 0.8849 88.49%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8404 84.04%
Acute Oral Toxicity (c) III 0.5759 57.59%
Estrogen receptor binding + 0.8145 81.45%
Androgen receptor binding + 0.7767 77.67%
Thyroid receptor binding - 0.4932 49.32%
Glucocorticoid receptor binding + 0.6530 65.30%
Aromatase binding + 0.6773 67.73%
PPAR gamma + 0.7234 72.34%
Honey bee toxicity - 0.7586 75.86%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9332 93.32%

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 98.90% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.03% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 97.64% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.91% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.32% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.94% 97.09%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 92.07% 88.42%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 90.28% 92.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.13% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 88.63% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.10% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.87% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.39% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.97% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.96% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.78% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.61% 97.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.46% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.37% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.57% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.05% 91.07%
CHEMBL5028 O14672 ADAM10 80.98% 97.50%
CHEMBL1902 P62942 FK506-binding protein 1A 80.03% 97.05%

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 cuneatum

Cross-Links

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PubChem 162849195
LOTUS LTS0235008
wikiData Q105187791