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(8S,21S)-13,27-dimethoxy-7,22-dimethyl-22-oxido-15,29,31-trioxa-7-aza-22-azoniaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-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

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Internal ID 21f0147a-5038-4743-91a3-5919727e4403
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (8S,21S)-13,27-dimethoxy-7,22-dimethyl-22-oxido-15,29,31-trioxa-7-aza-22-azoniaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36N2O6/c1-37-13-11-23-18-31-32-20-26(23)27(37)15-22-7-10-29(40-3)30(17-22)42-25-8-5-21(6-9-25)16-28-34-24(12-14-38(28,2)39)19-33(41-4)35(43-31)36(34)44-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-,38?/m0/s1
InChI Key WHIDYDIXOICTAN-FMNPBKIESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36N2O6
Molecular Weight 592.70 g/mol
Exact Mass 592.25733687 g/mol
Topological Polar Surface Area (TPSA) 67.50 Ų
XlogP 5.80
Atomic LogP (AlogP) 7.26
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8S,21S)-13,27-dimethoxy-7,22-dimethyl-22-oxido-15,29,31-trioxa-7-aza-22-azoniaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7406 74.06%
Caco-2 + 0.5286 52.86%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.4294 42.94%
OATP2B1 inhibitior - 0.7173 71.73%
OATP1B1 inhibitior + 0.9237 92.37%
OATP1B3 inhibitior + 0.9394 93.94%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9311 93.11%
P-glycoprotein substrate + 0.6391 63.91%
CYP3A4 substrate + 0.6886 68.86%
CYP2C9 substrate + 0.7936 79.36%
CYP2D6 substrate + 0.4247 42.47%
CYP3A4 inhibition - 0.8748 87.48%
CYP2C9 inhibition - 0.9005 90.05%
CYP2C19 inhibition - 0.8147 81.47%
CYP2D6 inhibition - 0.8401 84.01%
CYP1A2 inhibition - 0.9052 90.52%
CYP2C8 inhibition + 0.5968 59.68%
CYP inhibitory promiscuity - 0.9689 96.89%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5135 51.35%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9439 94.39%
Skin irritation - 0.7790 77.90%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis + 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9041 90.41%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.8493 84.93%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7917 79.17%
Acute Oral Toxicity (c) III 0.6829 68.29%
Estrogen receptor binding + 0.6878 68.78%
Androgen receptor binding + 0.7629 76.29%
Thyroid receptor binding + 0.6969 69.69%
Glucocorticoid receptor binding + 0.8989 89.89%
Aromatase binding + 0.6344 63.44%
PPAR gamma + 0.5765 57.65%
Honey bee toxicity - 0.6834 68.34%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.7528 75.28%

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 99.59% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.29% 93.99%
CHEMBL2056 P21728 Dopamine D1 receptor 93.70% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 92.86% 95.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.75% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.69% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.91% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.85% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.77% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.64% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.48% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.27% 95.89%
CHEMBL2535 P11166 Glucose transporter 87.06% 98.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.02% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.76% 94.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 85.32% 92.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.16% 89.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.05% 90.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.83% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.34% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.29% 82.38%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 80.92% 96.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.89% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.74% 89.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101428533
NPASS NPC15530