PlantaeDB Logo
Login Sign-up

dimethyl (13Z)-13-ethylidene-3',8,26-trimethylspiro[22-oxa-8,15,26,33-tetrazaundecacyclo[28.5.1.112,18.01,27.02,25.04,23.05,21.07,19.09,15.09,18.028,33]heptatriaconta-2(25),3,5,7(19),20,23-hexaene-31,2'-oxirane]-36,37-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

Top
Internal ID c22e2189-862f-4601-ba6a-121d64d58722
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name dimethyl (13Z)-13-ethylidene-3',8,26-trimethylspiro[22-oxa-8,15,26,33-tetrazaundecacyclo[28.5.1.112,18.01,27.02,25.04,23.05,21.07,19.09,15.09,18.028,33]heptatriaconta-2(25),3,5,7(19),20,23-hexaene-31,2'-oxirane]-36,37-dicarboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H48N4O6/c1-7-22-19-46-13-11-40-27-17-32-25(15-30(27)44(4)42(40,46)9-8-23(22)34(40)37(47)49-5)24-14-26-29(18-33(24)51-32)43(3)36-31-16-28-35(38(48)50-6)39(26,36)10-12-45(31)20-41(28)21(2)52-41/h7,14-15,17-18,21,23,28,31,34-36H,8-13,16,19-20H2,1-6H3/b22-7+
InChI Key GCALWROHTSRPCZ-QPJQQBGISA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H48N4O6
Molecular Weight 704.90 g/mol
Exact Mass 704.35738526 g/mol
Topological Polar Surface Area (TPSA) 91.20 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.95
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of dimethyl (13Z)-13-ethylidene-3',8,26-trimethylspiro[22-oxa-8,15,26,33-tetrazaundecacyclo[28.5.1.112,18.01,27.02,25.04,23.05,21.07,19.09,15.09,18.028,33]heptatriaconta-2(25),3,5,7(19),20,23-hexaene-31,2'-oxirane]-36,37-dicarboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9228 92.28%
Caco-2 - 0.7785 77.85%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5279 52.79%
OATP2B1 inhibitior - 0.5764 57.64%
OATP1B1 inhibitior + 0.8151 81.51%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9854 98.54%
P-glycoprotein inhibitior + 0.8463 84.63%
P-glycoprotein substrate + 0.8085 80.85%
CYP3A4 substrate + 0.7385 73.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7838 78.38%
CYP3A4 inhibition - 0.8528 85.28%
CYP2C9 inhibition - 0.7279 72.79%
CYP2C19 inhibition - 0.6938 69.38%
CYP2D6 inhibition - 0.7570 75.70%
CYP1A2 inhibition - 0.6198 61.98%
CYP2C8 inhibition + 0.7575 75.75%
CYP inhibitory promiscuity - 0.8204 82.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6040 60.40%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9194 91.94%
Skin irritation - 0.7839 78.39%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8173 81.73%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5399 53.99%
skin sensitisation - 0.8432 84.32%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8320 83.20%
Acute Oral Toxicity (c) III 0.6208 62.08%
Estrogen receptor binding + 0.8400 84.00%
Androgen receptor binding + 0.7835 78.35%
Thyroid receptor binding + 0.6227 62.27%
Glucocorticoid receptor binding + 0.8169 81.69%
Aromatase binding + 0.6633 66.33%
PPAR gamma + 0.6902 69.02%
Honey bee toxicity - 0.6819 68.19%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9532 95.32%

Targets

Top

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
CHEMBL2243 O00519 Anandamide amidohydrolase 98.55% 97.53%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.82% 96.09%
CHEMBL217 P14416 Dopamine D2 receptor 92.70% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.26% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.12% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.69% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.83% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.32% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.09% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.01% 94.45%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.79% 100.00%
CHEMBL5028 O14672 ADAM10 84.89% 97.50%
CHEMBL2581 P07339 Cathepsin D 84.22% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.22% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.78% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.72% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.69% 90.71%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.44% 97.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.39% 93.56%
CHEMBL233 P35372 Mu opioid receptor 82.34% 97.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.72% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.61% 97.14%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.51% 90.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.06% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.03% 91.07%

Plants that contains it

Top
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.
Petchia ceylanica

Cross-Links

Top
PubChem 102079780
LOTUS LTS0093116
wikiData Q105006171