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9,20,21,25-Tetramethoxy-30-methyl-7,23-dioxa-15,30-diazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18(33),19,21,24,26,31-dodecaen-19-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 5fcda17a-9a81-4e8c-811a-698e1cf290ed
Taxonomy Alkaloids and derivatives > Protoberberine alkaloids and derivatives
IUPAC Name 9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30-diazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18(33),19,21,24,26,31-dodecaen-19-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H40N2O7/c1-39-12-10-22-16-30(42-2)33-19-27(22)28(39)14-21-6-8-25(9-7-21)46-32-17-23-15-29-34-26(11-13-40(29)20-24(23)18-31(32)43-3)35(41)37(44-4)38(45-5)36(34)47-33/h6-9,16-19,28-29,41H,10-15,20H2,1-5H3
InChI Key MWGNKNYAZMCDHD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H40N2O7
Molecular Weight 636.70 g/mol
Exact Mass 636.28355162 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.75
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9,20,21,25-Tetramethoxy-30-methyl-7,23-dioxa-15,30-diazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18(33),19,21,24,26,31-dodecaen-19-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8149 81.49%
Caco-2 + 0.6314 63.14%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4519 45.19%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.9044 90.44%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9313 93.13%
P-glycoprotein substrate + 0.7068 70.68%
CYP3A4 substrate + 0.7028 70.28%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.8446 84.46%
CYP2C9 inhibition - 0.9107 91.07%
CYP2C19 inhibition - 0.9172 91.72%
CYP2D6 inhibition - 0.8956 89.56%
CYP1A2 inhibition - 0.8784 87.84%
CYP2C8 inhibition + 0.7220 72.20%
CYP inhibitory promiscuity - 0.9779 97.79%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6539 65.39%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9444 94.44%
Skin irritation - 0.7661 76.61%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8978 89.78%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8921 89.21%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7946 79.46%
Acute Oral Toxicity (c) III 0.6628 66.28%
Estrogen receptor binding + 0.8087 80.87%
Androgen receptor binding + 0.7292 72.92%
Thyroid receptor binding + 0.6740 67.40%
Glucocorticoid receptor binding + 0.8512 85.12%
Aromatase binding + 0.6231 62.31%
PPAR gamma + 0.5978 59.78%
Honey bee toxicity - 0.7111 71.11%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8375 83.75%

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 99.03% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.80% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 95.42% 91.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.54% 93.40%
CHEMBL217 P14416 Dopamine D2 receptor 93.12% 95.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.08% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.80% 98.95%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.40% 82.38%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.99% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.98% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.75% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.93% 91.03%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.54% 89.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.30% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.21% 86.33%
CHEMBL4208 P20618 Proteasome component C5 87.74% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.26% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.78% 89.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 85.54% 100.00%
CHEMBL2535 P11166 Glucose transporter 84.18% 98.75%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.39% 90.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.14% 99.17%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.67% 93.65%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.04% 95.34%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.00% 100.00%
CHEMBL5747 Q92793 CREB-binding protein 80.59% 95.12%

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.
Thalictrum longistylum

Cross-Links

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PubChem 85211313
LOTUS LTS0049152
wikiData Q105173567