PlantaeDB Logo
Login Sign-up

1-[(1R,19R)-24-hydroxy-28-methoxy-18-methyl-7,10,12,26-tetraoxa-18,33-diazaoctacyclo[25.6.2.23,6.18,15.121,25.09,13.030,34.019,37]nonatriaconta-3(39),4,6(38),8(37),9(13),14,21(36),22,24,27,29,34-dodecaen-33-yl]ethanone

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 4354bb32-6059-4624-b7d7-590b787b7387
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name 1-[(1R,19R)-24-hydroxy-28-methoxy-18-methyl-7,10,12,26-tetraoxa-18,33-diazaoctacyclo[25.6.2.23,6.18,15.121,25.09,13.030,34.019,37]nonatriaconta-3(39),4,6(38),8(37),9(13),14,21(36),22,24,27,29,34-dodecaen-33-yl]ethanone
SMILES (Canonical) CC(=O)N1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC8=C5OCO8)C)OC
SMILES (Isomeric) CC(=O)N1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC8=C5OCO8)C)OC
InChI InChI=1S/C37H36N2O7/c1-21(40)39-13-11-24-17-32(42-3)33-19-27(24)28(39)14-22-4-7-26(8-5-22)45-37-35-25(18-34-36(37)44-20-43-34)10-12-38(2)29(35)15-23-6-9-30(41)31(16-23)46-33/h4-9,16-19,28-29,41H,10-15,20H2,1-3H3/t28-,29-/m1/s1
InChI Key FIHZBLFUMKZQLN-FQLXRVMXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H36N2O7
Molecular Weight 620.70 g/mol
Exact Mass 620.25225149 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.49
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-[(1R,19R)-24-hydroxy-28-methoxy-18-methyl-7,10,12,26-tetraoxa-18,33-diazaoctacyclo[25.6.2.23,6.18,15.121,25.09,13.030,34.019,37]nonatriaconta-3(39),4,6(38),8(37),9(13),14,21(36),22,24,27,29,34-dodecaen-33-yl]ethanone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8768 87.68%
Caco-2 - 0.6038 60.38%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4542 45.42%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.9250 92.50%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9959 99.59%
P-glycoprotein inhibitior + 0.9190 91.90%
P-glycoprotein substrate + 0.6675 66.75%
CYP3A4 substrate + 0.7103 71.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6914 69.14%
CYP3A4 inhibition - 0.6825 68.25%
CYP2C9 inhibition - 0.8865 88.65%
CYP2C19 inhibition - 0.7398 73.98%
CYP2D6 inhibition - 0.7020 70.20%
CYP1A2 inhibition - 0.8883 88.83%
CYP2C8 inhibition + 0.5537 55.37%
CYP inhibitory promiscuity - 0.8070 80.70%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6271 62.71%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9558 95.58%
Skin irritation - 0.8023 80.23%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis + 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7976 79.76%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.9625 96.25%
skin sensitisation - 0.8899 88.99%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.5675 56.75%
Acute Oral Toxicity (c) III 0.7618 76.18%
Estrogen receptor binding + 0.7209 72.09%
Androgen receptor binding + 0.7531 75.31%
Thyroid receptor binding + 0.5457 54.57%
Glucocorticoid receptor binding + 0.8694 86.94%
Aromatase binding + 0.5686 56.86%
PPAR gamma + 0.5579 55.79%
Honey bee toxicity - 0.7020 70.20%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8916 89.16%

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 99.47% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.13% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.07% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.14% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.97% 98.95%
CHEMBL2056 P21728 Dopamine D1 receptor 94.38% 91.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.14% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.89% 89.00%
CHEMBL217 P14416 Dopamine D2 receptor 90.78% 95.62%
CHEMBL2535 P11166 Glucose transporter 88.86% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.29% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 87.12% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.69% 89.50%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.55% 90.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.28% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.11% 92.62%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.64% 89.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.19% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.14% 93.40%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 82.68% 82.67%
CHEMBL4208 P20618 Proteasome component C5 82.63% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.15% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.07% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.58% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.37% 94.00%

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.
Cyclea atjehensis

Cross-Links

Top
PubChem 14655849
LOTUS LTS0219585
wikiData Q104995714