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dimethyl (1R,6R,9R,10E,15R,20R,21S,24E,25S,26S,37R)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,12.06,15.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate

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 96cb6e7c-7d8e-4f36-b0db-b0ca8e8f063a
Taxonomy Alkaloids and derivatives > Pleiocarpaman alkaloids
IUPAC Name dimethyl (1R,6R,9R,10E,15R,20R,21S,24E,25S,26S,37R)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,12.06,15.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate
SMILES (Canonical) CC=C1CN2CCC34C2(CCC1C3C(=O)OC)N(C5=C4C=C6C(=C5)C78CCN9CC(=CC)C1CC9C7(O6)N(C1C(=O)OC)C1=CC=CC=C81)C
SMILES (Isomeric) C/C=C\1/CN2CC[C@@]34[C@@]2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C4C=C6C(=C5)[C@]78CCN9C/C(=C/C)/[C@@H]1C[C@H]9[C@@]7(O6)N([C@@H]1C(=O)OC)C1=CC=CC=C81)C
InChI InChI=1S/C41H46N4O5/c1-6-23-21-43-16-14-38-27-10-8-9-11-30(27)45-35(37(47)49-5)26(23)18-33(43)41(38,45)50-32-20-28-31(19-29(32)38)42(3)40-13-12-25-24(7-2)22-44(40)17-15-39(28,40)34(25)36(46)48-4/h6-11,19-20,25-26,33-35H,12-18,21-22H2,1-5H3/b23-6-,24-7-/t25-,26-,33-,34-,35-,38+,39-,40-,41-/m0/s1
InChI Key MZJVUGUEYOIDJD-BKMMNQBBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H46N4O5
Molecular Weight 674.80 g/mol
Exact Mass 674.34682058 g/mol
Topological Polar Surface Area (TPSA) 74.80 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.73
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of dimethyl (1R,6R,9R,10E,15R,20R,21S,24E,25S,26S,37R)-10,24-di(ethylidene)-5-methyl-19-oxa-5,12,22,27-tetrazaundecacyclo[20.11.2.19,15.121,25.01,20.02,18.04,16.06,12.06,15.020,27.028,33]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9360 93.60%
Caco-2 - 0.7425 74.25%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4674 46.74%
OATP2B1 inhibitior - 0.7245 72.45%
OATP1B1 inhibitior + 0.8076 80.76%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8903 89.03%
P-glycoprotein substrate + 0.7441 74.41%
CYP3A4 substrate + 0.7494 74.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7183 71.83%
CYP3A4 inhibition - 0.7350 73.50%
CYP2C9 inhibition - 0.6065 60.65%
CYP2C19 inhibition - 0.5362 53.62%
CYP2D6 inhibition - 0.8057 80.57%
CYP1A2 inhibition - 0.6208 62.08%
CYP2C8 inhibition + 0.8254 82.54%
CYP inhibitory promiscuity - 0.5556 55.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6550 65.50%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9282 92.82%
Skin irritation - 0.7869 78.69%
Skin corrosion - 0.9336 93.36%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8915 89.15%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.8615 86.15%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6221 62.21%
Acute Oral Toxicity (c) III 0.6323 63.23%
Estrogen receptor binding + 0.8432 84.32%
Androgen receptor binding + 0.7772 77.72%
Thyroid receptor binding + 0.6450 64.50%
Glucocorticoid receptor binding + 0.8323 83.23%
Aromatase binding + 0.5383 53.83%
PPAR gamma + 0.7611 76.11%
Honey bee toxicity - 0.6471 64.71%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9796 97.96%

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 96.00% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.74% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.81% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.25% 86.33%
CHEMBL4208 P20618 Proteasome component C5 90.42% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.61% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.70% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.31% 97.14%
CHEMBL5028 O14672 ADAM10 86.79% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.79% 94.62%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.83% 90.24%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.66% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.70% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.64% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.01% 94.08%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.09% 88.84%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.06% 96.00%

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 deplanchei

Cross-Links

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PubChem 163186538
LOTUS LTS0107193
wikiData Q105175691