PlantaeDB Logo
Login Sign-up

20,25-Dimethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tridecaene-6,21-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 25468bad-148c-468f-97c7-18c67e11d573
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 20,25-dimethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tridecaene-6,21-diol
SMILES (Canonical) COC1=C2C=C3C(CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O2)O)OC)C=C5)NCCC3=C1
SMILES (Isomeric) COC1=C2C=C3C(CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O2)O)OC)C=C5)NCCC3=C1
InChI InChI=1S/C34H32N2O6/c1-39-29-16-21-9-11-35-25-14-20-5-8-27(37)28(15-20)41-23-6-3-19(4-7-23)13-26-32-22(10-12-36-26)17-31(40-2)33(38)34(32)42-30(29)18-24(21)25/h3-8,15-18,25,35,37-38H,9-14H2,1-2H3
InChI Key KWEYISWYFYQDJC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H32N2O6
Molecular Weight 564.60 g/mol
Exact Mass 564.22603674 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 6.03
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 20,25-Dimethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tridecaene-6,21-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8286 82.86%
Caco-2 - 0.7810 78.10%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5759 57.59%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8856 88.56%
OATP1B3 inhibitior + 0.9506 95.06%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9882 98.82%
P-glycoprotein inhibitior + 0.9215 92.15%
P-glycoprotein substrate + 0.7124 71.24%
CYP3A4 substrate + 0.6957 69.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3753 37.53%
CYP3A4 inhibition - 0.7098 70.98%
CYP2C9 inhibition - 0.9289 92.89%
CYP2C19 inhibition - 0.7907 79.07%
CYP2D6 inhibition - 0.6781 67.81%
CYP1A2 inhibition - 0.6093 60.93%
CYP2C8 inhibition + 0.7429 74.29%
CYP inhibitory promiscuity - 0.9315 93.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6831 68.31%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9529 95.29%
Skin irritation - 0.7462 74.62%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8386 83.86%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8410 84.10%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6195 61.95%
Acute Oral Toxicity (c) III 0.5604 56.04%
Estrogen receptor binding + 0.8762 87.62%
Androgen receptor binding + 0.6562 65.62%
Thyroid receptor binding + 0.7244 72.44%
Glucocorticoid receptor binding + 0.8216 82.16%
Aromatase binding + 0.6101 61.01%
PPAR gamma + 0.7603 76.03%
Honey bee toxicity - 0.7641 76.41%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5751 57.51%
Fish aquatic toxicity - 0.6633 66.33%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.20% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.80% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 97.72% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.91% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.97% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.55% 92.94%
CHEMBL2581 P07339 Cathepsin D 91.48% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.30% 93.99%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.66% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.58% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.31% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.88% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.60% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.10% 94.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.01% 95.78%
CHEMBL2535 P11166 Glucose transporter 84.43% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.35% 99.23%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.11% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.85% 95.56%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 81.72% 91.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.75% 86.33%
CHEMBL2056 P21728 Dopamine D1 receptor 80.42% 91.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 80.37% 82.67%

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.
There are no matching plants.

Cross-Links

Top
PubChem 162909554
LOTUS LTS0172990
wikiData Q105146901