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(1S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate

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

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Internal ID e5b8225b-66e3-46d8-ab90-3593aa48bd01
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=[N+](C=CC7=CC(=C(C(=C67)O3)[O-])OC)C)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=[N+](C=CC7=CC(=C(C(=C67)O3)[O-])OC)C)OC)OC
InChI InChI=1S/C37H36N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,13,15,18-21,28H,12,14,16-17H2,1-5H3/t28-/m0/s1
InChI Key JBCHKQLKJGBYDT-NDEPHWFRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H36N2O6
Molecular Weight 604.70 g/mol
Exact Mass 604.25733687 g/mol
Topological Polar Surface Area (TPSA) 76.30 Ų
XlogP 7.40
Atomic LogP (AlogP) 6.02
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6488 64.88%
Caco-2 - 0.5809 58.09%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4274 42.74%
OATP2B1 inhibitior - 0.8620 86.20%
OATP1B1 inhibitior + 0.8939 89.39%
OATP1B3 inhibitior + 0.9404 94.04%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9928 99.28%
P-glycoprotein inhibitior + 0.9324 93.24%
P-glycoprotein substrate + 0.7362 73.62%
CYP3A4 substrate + 0.6995 69.95%
CYP2C9 substrate - 0.6023 60.23%
CYP2D6 substrate + 0.4027 40.27%
CYP3A4 inhibition - 0.8982 89.82%
CYP2C9 inhibition - 0.9527 95.27%
CYP2C19 inhibition - 0.9250 92.50%
CYP2D6 inhibition - 0.8484 84.84%
CYP1A2 inhibition - 0.8086 80.86%
CYP2C8 inhibition + 0.6563 65.63%
CYP inhibitory promiscuity - 0.8933 89.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6162 61.62%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.7822 78.22%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8591 85.91%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8897 88.97%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8018 80.18%
Acute Oral Toxicity (c) III 0.7536 75.36%
Estrogen receptor binding + 0.8250 82.50%
Androgen receptor binding + 0.7063 70.63%
Thyroid receptor binding + 0.7859 78.59%
Glucocorticoid receptor binding + 0.8983 89.83%
Aromatase binding + 0.6821 68.21%
PPAR gamma + 0.7026 70.26%
Honey bee toxicity - 0.6608 66.08%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8153 81.53%

Targets

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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 99.22% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.70% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.87% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.42% 98.95%
CHEMBL5747 Q92793 CREB-binding protein 91.33% 95.12%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 90.84% 90.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.55% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.25% 95.56%
CHEMBL2056 P21728 Dopamine D1 receptor 89.69% 91.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.12% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.25% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.06% 94.45%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.54% 95.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.53% 95.89%
CHEMBL4208 P20618 Proteasome component C5 86.09% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.83% 99.17%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 85.27% 92.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.19% 92.94%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.85% 82.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.32% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.03% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.71% 94.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 81.60% 92.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.46% 89.50%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.45% 98.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.28% 93.40%
CHEMBL2535 P11166 Glucose transporter 81.26% 98.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.84% 91.03%

Plants that contains it

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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.
Pycnarrhena longifolia
Stephania tetrandra

Cross-Links

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PubChem 163188171
LOTUS LTS0193000
wikiData Q105124230