PlantaeDB Logo
Login Sign-up

9,19,20,21,25-Pentamethoxy-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-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

Top
Internal ID 30f0834c-23e5-4338-a929-58e9b27d90e9
Taxonomy Alkaloids and derivatives > Protoberberine alkaloids and derivatives
IUPAC Name 9,19,20,21,25-pentamethoxy-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-dodecaene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H42N2O7/c1-40-13-11-23-17-31(42-2)34-20-28(23)29(40)15-22-7-9-26(10-8-22)47-33-18-24-16-30-35-27(12-14-41(30)21-25(24)19-32(33)43-3)36(44-4)38(45-5)39(46-6)37(35)48-34/h7-10,17-20,29-30H,11-16,21H2,1-6H3
InChI Key LRVALJHYZOUSDW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H42N2O7
Molecular Weight 650.80 g/mol
Exact Mass 650.29920168 g/mol
Topological Polar Surface Area (TPSA) 71.10 Ų
XlogP 6.20
Atomic LogP (AlogP) 7.05
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 9,19,20,21,25-Pentamethoxy-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-dodecaene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8746 87.46%
Caco-2 + 0.6919 69.19%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Lysosomes 0.4730 47.30%
OATP2B1 inhibitior - 0.7113 71.13%
OATP1B1 inhibitior + 0.9213 92.13%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9468 94.68%
P-glycoprotein substrate + 0.6854 68.54%
CYP3A4 substrate + 0.6906 69.06%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7650 76.50%
CYP3A4 inhibition - 0.8442 84.42%
CYP2C9 inhibition - 0.9631 96.31%
CYP2C19 inhibition - 0.9340 93.40%
CYP2D6 inhibition - 0.9054 90.54%
CYP1A2 inhibition - 0.9136 91.36%
CYP2C8 inhibition + 0.6486 64.86%
CYP inhibitory promiscuity - 0.9489 94.89%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6145 61.45%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9443 94.43%
Skin irritation - 0.7935 79.35%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis + 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9381 93.81%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8923 89.23%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6683 66.83%
Acute Oral Toxicity (c) III 0.6973 69.73%
Estrogen receptor binding + 0.7407 74.07%
Androgen receptor binding + 0.7329 73.29%
Thyroid receptor binding + 0.6608 66.08%
Glucocorticoid receptor binding + 0.8652 86.52%
Aromatase binding + 0.5693 56.93%
PPAR gamma + 0.5817 58.17%
Honey bee toxicity - 0.6657 66.57%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.8526 85.26%

Targets

Top

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 98.90% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.65% 93.40%
CHEMBL2056 P21728 Dopamine D1 receptor 94.42% 91.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.90% 82.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.45% 94.45%
CHEMBL217 P14416 Dopamine D2 receptor 90.12% 95.62%
CHEMBL2581 P07339 Cathepsin D 89.85% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.17% 89.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.59% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.05% 93.99%
CHEMBL5747 Q92793 CREB-binding protein 87.90% 95.12%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.47% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.75% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.72% 91.11%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 85.51% 96.86%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.44% 90.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.20% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.54% 97.25%
CHEMBL4208 P20618 Proteasome component C5 84.41% 90.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.30% 91.03%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.66% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 83.49% 92.98%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.37% 93.65%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.51% 90.71%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.48% 100.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.06% 95.34%

Plants that contains it

Top
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

Top
PubChem 85184167
LOTUS LTS0201581
wikiData Q105156350