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[(1R,2S,3R,4S,5R,6S,8R,9R,10R,16S,17R,18S)-6-acetyloxy-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 82b5d4c0-3d59-4215-9435-e9a6a6eac4df
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1R,2S,3R,4S,5R,6S,8R,9R,10R,16S,17R,18S)-6-acetyloxy-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(CC(C6CC4C5C6OC)OC(=O)C)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
SMILES (Isomeric) CCN1CC2(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(=O)C)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C
InChI InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(47-4)37-23-15-22-25(51-20(3)41)16-36(45,28(23)29(22)48-5)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/t19-,22+,23-,25-,26-,28+,29-,30+,31-,34+,35?,36+,37+,38-/m0/s1
InChI Key JBEXWLNBXSCEPW-GZRAUKGESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H50N2O11
Molecular Weight 710.80 g/mol
Exact Mass 710.34146042 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.95
H-Bond Acceptor 12
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 [(1R,2S,3R,4S,5R,6S,8R,9R,10R,16S,17R,18S)-6-acetyloxy-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 - 0.8294 82.94%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6126 61.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8351 83.51%
OATP1B3 inhibitior + 0.9294 92.94%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9866 98.66%
P-glycoprotein inhibitior + 0.7931 79.31%
P-glycoprotein substrate + 0.7601 76.01%
CYP3A4 substrate + 0.7428 74.28%
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 + 0.7790 77.90%
CYP inhibitory promiscuity - 0.9484 94.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6126 61.26%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9212 92.12%
Skin irritation - 0.7895 78.95%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.6840 68.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7143 71.43%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6685 66.85%
skin sensitisation - 0.8849 88.49%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8707 87.07%
Acute Oral Toxicity (c) III 0.5759 57.59%
Estrogen receptor binding + 0.8343 83.43%
Androgen receptor binding + 0.7689 76.89%
Thyroid receptor binding + 0.5251 52.51%
Glucocorticoid receptor binding + 0.7109 71.09%
Aromatase binding + 0.6955 69.55%
PPAR gamma + 0.7823 78.23%
Honey bee toxicity - 0.6853 68.53%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
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 99.45% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.16% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.40% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.16% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.61% 86.33%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 93.80% 88.42%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.78% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.53% 85.14%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 92.17% 92.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.04% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.64% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 90.47% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.36% 97.14%
CHEMBL299 P17252 Protein kinase C alpha 87.27% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 86.94% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.67% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.20% 94.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.40% 93.03%
CHEMBL1902 P62942 FK506-binding protein 1A 84.21% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.37% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.32% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.63% 93.00%

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 glaucum
Delphinium scabriflorum

Cross-Links

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PubChem 163185454
LOTUS LTS0225557
wikiData Q105124285