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Thalrugosaminine

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 4e673b69-ac43-4eb2-9c90-f4e134d3d804
Taxonomy Phenylpropanoids and polyketides > Tannins
IUPAC Name 6,19,20,21,25-pentamethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaene
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)C=C5)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)C=C5)OC
InChI InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)19-24-10-13-31(42-3)33(20-24)47-26-11-8-23(9-12-26)18-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3
InChI Key HKAAPKXOAPZXLY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H44N2O7
Molecular Weight 652.80 g/mol
Exact Mass 652.31485175 g/mol
Topological Polar Surface Area (TPSA) 71.10 Ų
XlogP 6.60
Atomic LogP (AlogP) 7.17
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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22226-73-9
6,19,20,21,25-pentamethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaene
SCHEMBL20722
DTXSID00944874
NSC277172
AKOS037514861
NSC-277172
5,6,6',7,12'-Pentamethoxy-2,2'-dimethyloxyacanthan

2D Structure

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2D Structure of Thalrugosaminine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8746 87.46%
Caco-2 + 0.7358 73.58%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Lysosomes 0.4730 47.30%
OATP2B1 inhibitior - 0.7127 71.27%
OATP1B1 inhibitior + 0.9386 93.86%
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 + 0.9423 94.23%
P-glycoprotein substrate + 0.6211 62.11%
CYP3A4 substrate + 0.6783 67.83%
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 + 0.5776 57.76%
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 - 0.9393 93.93%
Skin irritation - 0.7935 79.35%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis + 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9628 96.28%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.8750 87.50%
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 - 0.8436 84.36%
Acute Oral Toxicity (c) III 0.6973 69.73%
Estrogen receptor binding + 0.6810 68.10%
Androgen receptor binding + 0.7229 72.29%
Thyroid receptor binding + 0.6508 65.08%
Glucocorticoid receptor binding + 0.8609 86.09%
Aromatase binding + 0.5987 59.87%
PPAR gamma + 0.5727 57.27%
Honey bee toxicity - 0.7171 71.71%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.8526 85.26%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL4302 P08183 P-glycoprotein 1 1.59 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.06% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 96.13% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 92.30% 95.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.89% 93.40%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.58% 82.38%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.22% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.56% 86.33%
CHEMBL5747 Q92793 CREB-binding protein 88.10% 95.12%
CHEMBL2581 P07339 Cathepsin D 87.88% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.35% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.67% 94.45%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 86.03% 90.95%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 85.55% 95.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.25% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.96% 95.78%
CHEMBL2535 P11166 Glucose transporter 84.34% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.17% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.15% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.76% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.10% 91.11%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.81% 100.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.33% 95.34%
CHEMBL4208 P20618 Proteasome component C5 81.19% 90.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.05% 93.65%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.95% 92.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.89% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.27% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.09% 97.25%

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 alpinum
Thalictrum javanicum
Thalictrum revolutum

Cross-Links

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PubChem 321938
LOTUS LTS0008481
wikiData Q72508133