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(1R,14S)-9,20-dimethoxy-15-methyl-15-oxido-7,23,33-trioxa-30-aza-15-azoniaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-dodecaen-25-ol

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 5033f0a8-dcce-4a79-8cc4-2666bec5948d
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1R,14S)-9,20-dimethoxy-15-methyl-15-oxido-7,23,33-trioxa-30-aza-15-azoniaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-dodecaen-25-ol
SMILES (Canonical) C[N+]1(CCC2=CC(=C3C4=C2C1CC5=CC(=C(C=C5)OC)OC6=CC=C(CC7C8=C(O3)C(=C(C=C8CCN7)O)O4)C=C6)OC)[O-]
SMILES (Isomeric) C[N+]1(CCC2=CC(=C3C4=C2[C@@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(C[C@@H]7C8=C(O3)C(=C(C=C8CCN7)O)O4)C=C6)OC)[O-]
InChI InChI=1S/C35H34N2O7/c1-37(39)13-11-22-18-29(41-3)33-35-31(22)25(37)15-20-6-9-27(40-2)28(16-20)42-23-7-4-19(5-8-23)14-24-30-21(10-12-36-24)17-26(38)32(43-35)34(30)44-33/h4-9,16-18,24-25,36,38H,10-15H2,1-3H3/t24-,25+,37?/m1/s1
InChI Key DJJSAIRLTRARJX-IRDRIFKTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H34N2O7
Molecular Weight 594.70 g/mol
Exact Mass 594.23660143 g/mol
Topological Polar Surface Area (TPSA) 96.50 Ų
XlogP 5.00
Atomic LogP (AlogP) 6.63
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,14S)-9,20-dimethoxy-15-methyl-15-oxido-7,23,33-trioxa-30-aza-15-azoniaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-dodecaen-25-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8012 80.12%
Caco-2 - 0.6514 65.14%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.7458 74.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9031 90.31%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6349 63.49%
BSEP inhibitior + 0.9879 98.79%
P-glycoprotein inhibitior + 0.9025 90.25%
P-glycoprotein substrate + 0.6092 60.92%
CYP3A4 substrate + 0.6571 65.71%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate + 0.3541 35.41%
CYP3A4 inhibition - 0.8733 87.33%
CYP2C9 inhibition - 0.8702 87.02%
CYP2C19 inhibition - 0.8208 82.08%
CYP2D6 inhibition - 0.8573 85.73%
CYP1A2 inhibition - 0.9043 90.43%
CYP2C8 inhibition + 0.6812 68.12%
CYP inhibitory promiscuity - 0.9873 98.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5485 54.85%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.9406 94.06%
Skin irritation - 0.7648 76.48%
Skin corrosion - 0.9282 92.82%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8403 84.03%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8309 83.09%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8171 81.71%
Acute Oral Toxicity (c) III 0.6153 61.53%
Estrogen receptor binding + 0.7529 75.29%
Androgen receptor binding + 0.7916 79.16%
Thyroid receptor binding + 0.6703 67.03%
Glucocorticoid receptor binding + 0.8352 83.52%
Aromatase binding + 0.5911 59.11%
PPAR gamma + 0.6322 63.22%
Honey bee toxicity - 0.7011 70.11%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6049 60.49%
Fish aquatic toxicity - 0.4478 44.78%

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 98.27% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.31% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.10% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.03% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.47% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.56% 97.09%
CHEMBL2535 P11166 Glucose transporter 91.05% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.51% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.23% 94.00%
CHEMBL2581 P07339 Cathepsin D 88.99% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.59% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.46% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.52% 89.00%
CHEMBL2056 P21728 Dopamine D1 receptor 86.00% 91.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.90% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.28% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 83.55% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.52% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.40% 100.00%

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.
Triclisia gilletii

Cross-Links

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PubChem 163187973
LOTUS LTS0123360
wikiData Q104982324