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methyl (1R,9S,11S,14E,15S,17S,19R)-19-(benzoyloxymethyl)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate

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 d2e5e762-040c-4f38-84f3-26e5cd9072d5
Taxonomy Alkaloids and derivatives > Corynanthean-type alkaloids
IUPAC Name methyl (1R,9S,11S,14E,15S,17S,19R)-19-(benzoyloxymethyl)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
SMILES (Canonical) CC=C1CN2C3CC1C(C45C3(N(C6=CC(=C(C=C64)OC)OC)C)OC2C5)(COC(=O)C7=CC=CC=C7)C(=O)OC
SMILES (Isomeric) C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(N(C6=CC(=C(C=C64)OC)OC)C)O[C@H]2C5)(COC(=O)C7=CC=CC=C7)C(=O)OC
InChI InChI=1S/C31H34N2O7/c1-6-18-16-33-25-13-20(18)29(28(35)38-5,17-39-27(34)19-10-8-7-9-11-19)30-15-26(33)40-31(25,30)32(2)22-14-24(37-4)23(36-3)12-21(22)30/h6-12,14,20,25-26H,13,15-17H2,1-5H3/b18-6-/t20-,25-,26-,29-,30-,31-/m0/s1
InChI Key OWXVQCURAOCIEV-NTVWPSGUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H34N2O7
Molecular Weight 546.60 g/mol
Exact Mass 546.23660143 g/mol
Topological Polar Surface Area (TPSA) 86.80 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.51
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1R,9S,11S,14E,15S,17S,19R)-19-(benzoyloxymethyl)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9302 93.02%
Caco-2 - 0.5808 58.08%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4941 49.41%
OATP2B1 inhibitior - 0.7180 71.80%
OATP1B1 inhibitior + 0.7992 79.92%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9957 99.57%
P-glycoprotein inhibitior + 0.9538 95.38%
P-glycoprotein substrate + 0.6602 66.02%
CYP3A4 substrate + 0.6935 69.35%
CYP2C9 substrate - 0.7984 79.84%
CYP2D6 substrate - 0.8083 80.83%
CYP3A4 inhibition - 0.6131 61.31%
CYP2C9 inhibition - 0.7386 73.86%
CYP2C19 inhibition - 0.6254 62.54%
CYP2D6 inhibition - 0.9154 91.54%
CYP1A2 inhibition - 0.7789 77.89%
CYP2C8 inhibition + 0.8014 80.14%
CYP inhibitory promiscuity - 0.5105 51.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5005 50.05%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9306 93.06%
Skin irritation - 0.7890 78.90%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8182 81.82%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6117 61.17%
skin sensitisation - 0.8808 88.08%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7177 71.77%
Acute Oral Toxicity (c) III 0.6881 68.81%
Estrogen receptor binding + 0.8255 82.55%
Androgen receptor binding + 0.7871 78.71%
Thyroid receptor binding + 0.6705 67.05%
Glucocorticoid receptor binding + 0.8618 86.18%
Aromatase binding + 0.5996 59.96%
PPAR gamma + 0.7271 72.71%
Honey bee toxicity - 0.7758 77.58%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9841 98.41%

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 98.80% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.30% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.74% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.24% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.16% 95.17%
CHEMBL5028 O14672 ADAM10 89.77% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.63% 97.14%
CHEMBL240 Q12809 HERG 89.32% 89.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.02% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.87% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.26% 91.11%
CHEMBL4208 P20618 Proteasome component C5 86.67% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.70% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.39% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.69% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.51% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.21% 93.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 83.04% 87.16%
CHEMBL4040 P28482 MAP kinase ERK2 80.94% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.44% 99.23%
CHEMBL3891 P07384 Calpain 1 80.40% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.21% 89.00%

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.
Alstonia lanceolifera

Cross-Links

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PubChem 163189034
LOTUS LTS0178431
wikiData Q105202389