PlantaeDB Logo
Login Sign-up

5,31-Dimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(32),3(8),4,6,14(36),15,17(35),19,21,23(34),30-undecaene-4,20-diol

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 6d8d17db-d8c3-4c75-b488-5f3aaf9b4974
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 5,31-dimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(32),3(8),4,6,14(36),15,17(35),19,21,23(34),30-undecaene-4,20-diol
SMILES (Canonical) CN1CCC2C=C(C3=CC2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC
SMILES (Isomeric) CN1CCC2C=C(C3=CC2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC
InChI InChI=1S/C36H40N2O6/c1-37-13-11-23-18-32(41-3)33-19-26(23)28(37)16-22-7-10-30(39)31(17-22)43-24-8-5-21(6-9-24)15-29-27-20-34(42-4)35(40)36(44-33)25(27)12-14-38(29)2/h5-10,17-20,23,26,28-29,39-40H,11-16H2,1-4H3
InChI Key VJVAGEFZPPWVPV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H40N2O6
Molecular Weight 596.70 g/mol
Exact Mass 596.28863700 g/mol
Topological Polar Surface Area (TPSA) 83.90 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.97
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5,31-Dimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(32),3(8),4,6,14(36),15,17(35),19,21,23(34),30-undecaene-4,20-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8302 83.02%
Caco-2 - 0.5651 56.51%
Blood Brain Barrier + 0.5820 58.20%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4684 46.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8809 88.09%
OATP1B3 inhibitior + 0.9448 94.48%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9908 99.08%
P-glycoprotein inhibitior + 0.9326 93.26%
P-glycoprotein substrate + 0.7346 73.46%
CYP3A4 substrate + 0.7016 70.16%
CYP2C9 substrate - 0.7974 79.74%
CYP2D6 substrate + 0.5990 59.90%
CYP3A4 inhibition - 0.8579 85.79%
CYP2C9 inhibition - 0.9244 92.44%
CYP2C19 inhibition - 0.9312 93.12%
CYP2D6 inhibition - 0.8218 82.18%
CYP1A2 inhibition - 0.7750 77.50%
CYP2C8 inhibition + 0.6927 69.27%
CYP inhibitory promiscuity - 0.9385 93.85%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5973 59.73%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9412 94.12%
Skin irritation - 0.7553 75.53%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis + 0.5411 54.11%
Human Ether-a-go-go-Related Gene inhibition + 0.9258 92.58%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8612 86.12%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7024 70.24%
Acute Oral Toxicity (c) III 0.6508 65.08%
Estrogen receptor binding + 0.8151 81.51%
Androgen receptor binding + 0.6852 68.52%
Thyroid receptor binding + 0.6226 62.26%
Glucocorticoid receptor binding + 0.8445 84.45%
Aromatase binding + 0.5716 57.16%
PPAR gamma + 0.6950 69.50%
Honey bee toxicity - 0.7047 70.47%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9472 94.72%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.75% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.22% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.68% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.38% 93.40%
CHEMBL2581 P07339 Cathepsin D 91.92% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.55% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.92% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.18% 95.56%
CHEMBL2535 P11166 Glucose transporter 89.08% 98.75%
CHEMBL4208 P20618 Proteasome component C5 88.98% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.71% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.31% 89.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.18% 89.00%
CHEMBL217 P14416 Dopamine D2 receptor 86.56% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 86.42% 91.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.05% 99.18%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.70% 91.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.54% 82.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.06% 92.94%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.26% 80.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.14% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.90% 97.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.90% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.88% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.00% 95.89%
CHEMBL3820 P35557 Hexokinase type IV 80.90% 91.96%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.88% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 80.43% 97.05%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.32% 100.00%

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.
Thalictrum minus

Cross-Links

Top
PubChem 162893294
LOTUS LTS0012705
wikiData Q105287528