PlantaeDB Logo
Login Sign-up

dimethyl (1S,12R,13E,30R,36R,37R)-13-ethylidene-3',8,26-trimethylspiro[22-oxa-8,15,26,33-tetrazaundecacyclo[28.5.1.112,18.01,27.02,25.04,23.05,21.07,19.09,15.09,18.027,33]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 ed6d9b92-275d-468f-aefa-1636001f31d2
Taxonomy Organoheterocyclic compounds > Benzofurans > Dibenzofurans
IUPAC Name dimethyl (1S,12R,13E,30R,36R,37R)-13-ethylidene-3',8,26-trimethylspiro[22-oxa-8,15,26,33-tetrazaundecacyclo[28.5.1.112,18.01,27.02,25.04,23.05,21.07,19.09,15.09,18.027,33]heptatriaconta-2(25),3,5,7(19),20,23-hexaene-31,2'-oxirane]-36,37-dicarboxylate
SMILES (Canonical) CC=C1CN2CCC34C2(CCC1C3C(=O)OC)N(C5=C4C=C6C(=C5)C7=CC8=C(C=C7O6)N(C91C82CCN9CC3(C(O3)C)C(C2C(=O)OC)CC1)C)C
SMILES (Isomeric) C/C=C\1/CN2CCC34C2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C4C=C6C(=C5)C7=CC8=C(C=C7O6)N(C91[C@]82CCN9CC3([C@@H]([C@H]2C(=O)OC)CC1)C(O3)C)C)C
InChI InChI=1S/C42H48N4O6/c1-7-23-20-45-14-12-38-29-18-32-26(17-30(29)43(3)41(38,45)10-8-24(23)34(38)36(47)49-5)25-16-28-31(19-33(25)51-32)44(4)42-11-9-27-35(37(48)50-6)39(28,42)13-15-46(42)21-40(27)22(2)52-40/h7,16-19,22,24,27,34-35H,8-15,20-21H2,1-6H3/b23-7-/t22?,24-,27+,34-,35-,38?,39+,40?,41?,42?/m0/s1
InChI Key WYUJYVGPIXGDKL-NCXJUADJSA-N
Popularity 0 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 4.90
Atomic LogP (AlogP) 5.29
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 (1S,12R,13E,30R,36R,37R)-13-ethylidene-3',8,26-trimethylspiro[22-oxa-8,15,26,33-tetrazaundecacyclo[28.5.1.112,18.01,27.02,25.04,23.05,21.07,19.09,15.09,18.027,33]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 + 0.9393 93.93%
Caco-2 - 0.7812 78.12%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5852 58.52%
OATP2B1 inhibitior - 0.5775 57.75%
OATP1B1 inhibitior + 0.8044 80.44%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9900 99.00%
P-glycoprotein inhibitior + 0.8425 84.25%
P-glycoprotein substrate + 0.7060 70.60%
CYP3A4 substrate + 0.7278 72.78%
CYP2C9 substrate - 0.7972 79.72%
CYP2D6 substrate - 0.8445 84.45%
CYP3A4 inhibition - 0.7365 73.65%
CYP2C9 inhibition - 0.7297 72.97%
CYP2C19 inhibition - 0.6243 62.43%
CYP2D6 inhibition - 0.7744 77.44%
CYP1A2 inhibition - 0.6145 61.45%
CYP2C8 inhibition + 0.7388 73.88%
CYP inhibitory promiscuity - 0.8083 80.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5629 56.29%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9147 91.47%
Skin irritation - 0.7913 79.13%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8232 82.32%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5549 55.49%
skin sensitisation - 0.8387 83.87%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9055 90.55%
Acute Oral Toxicity (c) III 0.6041 60.41%
Estrogen receptor binding + 0.8410 84.10%
Androgen receptor binding + 0.7817 78.17%
Thyroid receptor binding + 0.6407 64.07%
Glucocorticoid receptor binding + 0.8057 80.57%
Aromatase binding + 0.6847 68.47%
PPAR gamma + 0.6717 67.17%
Honey bee toxicity - 0.7230 72.30%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9740 97.40%

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 94.36% 97.53%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.34% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.81% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.35% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.00% 89.00%
CHEMBL217 P14416 Dopamine D2 receptor 88.16% 95.62%
CHEMBL2581 P07339 Cathepsin D 85.95% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.78% 94.45%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.56% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.50% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.23% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.10% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.39% 97.31%
CHEMBL5028 O14672 ADAM10 83.19% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.68% 91.07%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.59% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 81.78% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.71% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.35% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.97% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.52% 97.14%
CHEMBL4208 P20618 Proteasome component C5 80.30% 90.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.06% 90.24%

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 102079731
LOTUS LTS0004054
wikiData Q105322726