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(1S,14S,15S)-9,20,21,25-tetramethoxy-15,30-dimethyl-15-oxido-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),18,20,22(33),24,26,31-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 ba22c140-0e67-49fc-8aec-191c952c7879
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1S,14S,15S)-9,20,21,25-tetramethoxy-15,30-dimethyl-15-oxido-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),18,20,22(33),24,26,31-dodecaene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H42N2O7/c1-39-15-13-25-20-32(43-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)46-33-19-24(9-12-31(33)42-3)18-30-36-26(14-16-40(30,2)41)21-35(44-5)37(45-6)38(36)47-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-,40-/m0/s1
InChI Key OPXQVWKPFYXUQZ-DUSKGIEQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H42N2O7
Molecular Weight 638.70 g/mol
Exact Mass 638.29920168 g/mol
Topological Polar Surface Area (TPSA) 76.70 Ų
XlogP 6.10
Atomic LogP (AlogP) 7.18
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,14S,15S)-9,20,21,25-tetramethoxy-15,30-dimethyl-15-oxido-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),18,20,22(33),24,26,31-dodecaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7528 75.28%
Caco-2 + 0.4935 49.35%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4390 43.90%
OATP2B1 inhibitior - 0.7139 71.39%
OATP1B1 inhibitior + 0.9223 92.23%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9970 99.70%
P-glycoprotein inhibitior + 0.9263 92.63%
P-glycoprotein substrate + 0.6371 63.71%
CYP3A4 substrate + 0.6897 68.97%
CYP2C9 substrate + 0.7936 79.36%
CYP2D6 substrate + 0.4247 42.47%
CYP3A4 inhibition - 0.7842 78.42%
CYP2C9 inhibition - 0.8925 89.25%
CYP2C19 inhibition - 0.7873 78.73%
CYP2D6 inhibition - 0.8343 83.43%
CYP1A2 inhibition - 0.9246 92.46%
CYP2C8 inhibition + 0.6826 68.26%
CYP inhibitory promiscuity - 0.9711 97.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.4953 49.53%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9388 93.88%
Skin irritation - 0.7811 78.11%
Skin corrosion - 0.9376 93.76%
Ames mutagenesis + 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9175 91.75%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8499 84.99%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8723 87.23%
Acute Oral Toxicity (c) III 0.6730 67.30%
Estrogen receptor binding + 0.7073 70.73%
Androgen receptor binding + 0.7553 75.53%
Thyroid receptor binding + 0.7055 70.55%
Glucocorticoid receptor binding + 0.8762 87.62%
Aromatase binding + 0.6423 64.23%
PPAR gamma + 0.5427 54.27%
Honey bee toxicity - 0.6972 69.72%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8240 82.40%

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 99.50% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.20% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.09% 93.40%
CHEMBL2056 P21728 Dopamine D1 receptor 94.54% 91.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.26% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 91.60% 95.62%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.48% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.53% 94.45%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.44% 97.31%
CHEMBL261 P00915 Carbonic anhydrase I 88.50% 96.76%
CHEMBL4302 P08183 P-glycoprotein 1 88.04% 92.98%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.98% 95.56%
CHEMBL2535 P11166 Glucose transporter 87.95% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.83% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.60% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.15% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.69% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.60% 100.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 85.59% 92.38%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.95% 82.38%
CHEMBL5747 Q92793 CREB-binding protein 84.64% 95.12%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.37% 89.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.59% 95.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.39% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.17% 99.17%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 82.88% 96.86%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.36% 91.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.69% 89.50%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 81.52% 96.69%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.76% 90.95%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 80.56% 82.67%

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.
Stephania tetrandra

Cross-Links

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PubChem 102121497
LOTUS LTS0120720
wikiData Q105196630