PlantaeDB Logo
Login Sign-up

(1R,17R)-11,27-dimethoxy-16,32-dimethyl-8,25,35,38-tetraoxa-16,32-diazanonacyclo[20.10.3.26,10.13,7.19,13.119,23.026,34.029,33.017,37]tetraconta-3(40),4,6,9(37),10,12,19(36),20,22,26,28,33-dodecaene

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 0357e071-71f9-47f8-9d0c-92c9ce7313bb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (1R,17R)-11,27-dimethoxy-16,32-dimethyl-8,25,35,38-tetraoxa-16,32-diazanonacyclo[20.10.3.26,10.13,7.19,13.119,23.026,34.029,33.017,37]tetraconta-3(40),4,6,9(37),10,12,19(36),20,22,26,28,33-dodecaene
SMILES (Canonical) CN1CCC2=CC(=C3C4=C2C1CC5=CC6=C(C=C5)OC7=C8C(CC9=CC(=C(CO3)C=C9)O4)N(CCC8=CC(=C7OC6)OC)C)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C4=C2[C@H]1CC5=CC6=C(C=C5)OC7=C8[C@@H](CC9=CC(=C(CO3)C=C9)O4)N(CCC8=CC(=C7OC6)OC)C)OC
InChI InChI=1S/C38H38N2O6/c1-39-11-10-24-18-32(42-4)36-38-34(24)27(39)14-21-6-8-29-26(13-21)20-44-35-31(41-3)17-23-9-12-40(2)28(33(23)37(35)45-29)15-22-5-7-25(19-43-36)30(16-22)46-38/h5-8,13,16-18,27-28H,9-12,14-15,19-20H2,1-4H3/t27-,28-/m1/s1
InChI Key MKIUEVKZBIGWTM-VSGBNLITSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H38N2O6
Molecular Weight 618.70 g/mol
Exact Mass 618.27298694 g/mol
Topological Polar Surface Area (TPSA) 61.90 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.93
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,17R)-11,27-dimethoxy-16,32-dimethyl-8,25,35,38-tetraoxa-16,32-diazanonacyclo[20.10.3.26,10.13,7.19,13.119,23.026,34.029,33.017,37]tetraconta-3(40),4,6,9(37),10,12,19(36),20,22,26,28,33-dodecaene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9332 93.32%
Caco-2 + 0.6276 62.76%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.5306 53.06%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.9269 92.69%
OATP1B3 inhibitior + 0.9513 95.13%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9937 99.37%
P-glycoprotein inhibitior + 0.9598 95.98%
P-glycoprotein substrate + 0.6077 60.77%
CYP3A4 substrate + 0.6304 63.04%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7650 76.50%
CYP3A4 inhibition - 0.8356 83.56%
CYP2C9 inhibition - 0.9347 93.47%
CYP2C19 inhibition - 0.9317 93.17%
CYP2D6 inhibition - 0.8896 88.96%
CYP1A2 inhibition - 0.8816 88.16%
CYP2C8 inhibition - 0.6843 68.43%
CYP inhibitory promiscuity - 0.9339 93.39%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6359 63.59%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9516 95.16%
Skin irritation - 0.7949 79.49%
Skin corrosion - 0.9547 95.47%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9504 95.04%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8788 87.88%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7922 79.22%
Acute Oral Toxicity (c) III 0.7675 76.75%
Estrogen receptor binding + 0.6446 64.46%
Androgen receptor binding + 0.7771 77.71%
Thyroid receptor binding + 0.6009 60.09%
Glucocorticoid receptor binding + 0.7606 76.06%
Aromatase binding - 0.5215 52.15%
PPAR gamma + 0.5418 54.18%
Honey bee toxicity - 0.8038 80.38%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.7764 77.64%

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 98.96% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.35% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.58% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.13% 85.14%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 90.02% 90.95%
CHEMBL2056 P21728 Dopamine D1 receptor 89.62% 91.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.61% 86.33%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 89.54% 96.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.06% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.85% 94.00%
CHEMBL217 P14416 Dopamine D2 receptor 87.80% 95.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.16% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.49% 82.38%
CHEMBL2581 P07339 Cathepsin D 85.04% 98.95%
CHEMBL4208 P20618 Proteasome component C5 85.04% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.12% 91.11%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.78% 89.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.31% 93.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.73% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.52% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.92% 89.50%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.74% 95.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.03% 95.89%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 80.49% 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.
Antizoma angustifolia

Cross-Links

Top
PubChem 163105045
LOTUS LTS0186095
wikiData Q105166016