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(1R,14R)-6,20,25-trimethoxy-15,30-dimethyl-15-oxido-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-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 ae8bf98a-46e6-402c-afbb-37df6c8088bf
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1R,14R)-6,20,25-trimethoxy-15,30-dimethyl-15-oxido-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H40N2O7/c1-38-14-12-24-19-31(43-4)33-21-27(24)28(38)16-23-8-11-30(42-3)32(18-23)45-26-9-6-22(7-10-26)17-29-35-25(13-15-39(29,2)41)20-34(44-5)36(40)37(35)46-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-,39?/m1/s1
InChI Key BMNWTEXRVYGPQW-FYMKWHHZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H40N2O7
Molecular Weight 624.70 g/mol
Exact Mass 624.28355162 g/mol
Topological Polar Surface Area (TPSA) 87.70 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.87
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,14R)-6,20,25-trimethoxy-15,30-dimethyl-15-oxido-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8386 83.86%
Caco-2 - 0.5779 57.79%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.3608 36.08%
OATP2B1 inhibitior - 0.7193 71.93%
OATP1B1 inhibitior + 0.9085 90.85%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9967 99.67%
P-glycoprotein inhibitior + 0.9050 90.50%
P-glycoprotein substrate + 0.6881 68.81%
CYP3A4 substrate + 0.6945 69.45%
CYP2C9 substrate + 0.7943 79.43%
CYP2D6 substrate + 0.4006 40.06%
CYP3A4 inhibition - 0.7855 78.55%
CYP2C9 inhibition - 0.8829 88.29%
CYP2C19 inhibition - 0.7911 79.11%
CYP2D6 inhibition - 0.8332 83.32%
CYP1A2 inhibition - 0.9294 92.94%
CYP2C8 inhibition + 0.7177 71.77%
CYP inhibitory promiscuity - 0.9805 98.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5147 51.47%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9360 93.60%
Skin irritation - 0.7792 77.92%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8645 86.45%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8467 84.67%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.9362 93.62%
Acute Oral Toxicity (c) III 0.6832 68.32%
Estrogen receptor binding + 0.7330 73.30%
Androgen receptor binding + 0.7396 73.96%
Thyroid receptor binding + 0.6891 68.91%
Glucocorticoid receptor binding + 0.8711 87.11%
Aromatase binding + 0.6857 68.57%
PPAR gamma + 0.5703 57.03%
Honey bee toxicity - 0.7268 72.68%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.7764 77.64%

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 99.61% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.25% 93.99%
CHEMBL2056 P21728 Dopamine D1 receptor 95.53% 91.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.16% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 94.25% 95.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.07% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.99% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.12% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.40% 89.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.15% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.02% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.81% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.70% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.54% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.45% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.04% 94.00%
CHEMBL2535 P11166 Glucose transporter 86.56% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.70% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.56% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.18% 91.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.44% 99.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.37% 82.38%
CHEMBL4208 P20618 Proteasome component C5 82.03% 90.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.97% 95.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.81% 90.71%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 81.11% 99.09%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.97% 92.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.73% 89.50%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.13% 90.95%

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.
Anisocycla jollyana

Cross-Links

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PubChem 101685141
LOTUS LTS0148228
wikiData Q104938464