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Thalphinine

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 735b7718-ed82-4d76-aa97-614904471289
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (3S,25S)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.09,13.016,21.020,25.014,39]nonatriaconta-1(36),7(39),8,13,16(21),17,19,27(38),28,30,33(37),34-dodecaene
SMILES (Canonical) CN1CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC3=C8C(=C2OC)OCO8)OC)OC)OC
SMILES (Isomeric) CN1CCC2=C3[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CCN6C)OC3=C8C(=C2OC)OCO8)OC)OC)OC
InChI InChI=1S/C39H42N2O8/c1-40-15-13-25-27-20-32(43-4)36(45-6)35(25)49-37-33-26(34(44-5)38-39(37)47-21-46-38)14-16-41(2)29(33)17-22-7-10-24(11-8-22)48-31-19-23(18-28(27)40)9-12-30(31)42-3/h7-12,19-20,28-29H,13-18,21H2,1-6H3/t28-,29-/m0/s1
InChI Key YPVVVGJEVFEYOG-VMPREFPWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H42N2O8
Molecular Weight 666.80 g/mol
Exact Mass 666.29411630 g/mol
Topological Polar Surface Area (TPSA) 80.30 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.89
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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27764-06-3
Thalfinine
DTXSID70182105

2D Structure

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2D Structure of Thalphinine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8864 88.64%
Caco-2 + 0.7146 71.46%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4877 48.77%
OATP2B1 inhibitior - 0.7129 71.29%
OATP1B1 inhibitior + 0.9238 92.38%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9416 94.16%
P-glycoprotein substrate + 0.5999 59.99%
CYP3A4 substrate + 0.6634 66.34%
CYP2C9 substrate - 0.6090 60.90%
CYP2D6 substrate + 0.6093 60.93%
CYP3A4 inhibition - 0.5990 59.90%
CYP2C9 inhibition - 0.8795 87.95%
CYP2C19 inhibition - 0.5865 58.65%
CYP2D6 inhibition + 0.5293 52.93%
CYP1A2 inhibition - 0.7484 74.84%
CYP2C8 inhibition + 0.6376 63.76%
CYP inhibitory promiscuity - 0.6453 64.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5760 57.60%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9386 93.86%
Skin irritation - 0.8069 80.69%
Skin corrosion - 0.9514 95.14%
Ames mutagenesis + 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9531 95.31%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8793 87.93%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7568 75.68%
Acute Oral Toxicity (c) III 0.7402 74.02%
Estrogen receptor binding + 0.7055 70.55%
Androgen receptor binding + 0.7231 72.31%
Thyroid receptor binding + 0.6622 66.22%
Glucocorticoid receptor binding + 0.8684 86.84%
Aromatase binding + 0.5738 57.38%
PPAR gamma + 0.6303 63.03%
Honey bee toxicity - 0.6720 67.20%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.9326 93.26%

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 99.02% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.84% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.37% 86.33%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 91.87% 95.53%
CHEMBL2056 P21728 Dopamine D1 receptor 91.77% 91.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.41% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.40% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.34% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.05% 89.62%
CHEMBL5747 Q92793 CREB-binding protein 90.86% 95.12%
CHEMBL4302 P08183 P-glycoprotein 1 90.53% 92.98%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.91% 91.11%
CHEMBL2535 P11166 Glucose transporter 88.19% 98.75%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 88.04% 82.67%
CHEMBL2581 P07339 Cathepsin D 87.68% 98.95%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.26% 97.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.82% 82.38%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 86.17% 92.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.84% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.69% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.52% 94.45%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.06% 90.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.01% 92.62%
CHEMBL4208 P20618 Proteasome component C5 83.62% 90.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.38% 95.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.29% 85.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.90% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.69% 97.25%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.67% 89.50%

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 faberi
Thalictrum foetidum

Cross-Links

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PubChem 181110
LOTUS LTS0243797
wikiData Q83052771