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(-)-N-Desmethylthalidasine

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 5149de78-7c05-40e3-87e3-e16983da9660
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (3S,22S)-10,11,15,16,27-pentamethoxy-4-methyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaene
SMILES (Canonical) CN1CCC2=C3C(=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6)OC)OC)OC)OC)OC
SMILES (Isomeric) CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6)OC)OC)OC)OC)OC
InChI InChI=1S/C38H42N2O7/c1-40-16-14-26-27-21-33(43-4)36(44-5)35(26)47-38-34-24(20-32(42-3)37(38)45-6)13-15-39-28(34)17-23-9-12-30(41-2)31(19-23)46-25-10-7-22(8-11-25)18-29(27)40/h7-12,19-21,28-29,39H,13-18H2,1-6H3/t28-,29-/m0/s1
InChI Key PRWHAZSWUNFUHH-VMPREFPWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H42N2O7
Molecular Weight 638.70 g/mol
Exact Mass 638.29920168 g/mol
Topological Polar Surface Area (TPSA) 79.90 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.83
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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(-)-N-Desmethylthalidasine

2D Structure

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2D Structure of (-)-N-Desmethylthalidasine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9203 92.03%
Caco-2 + 0.5990 59.90%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.8477 84.77%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.9204 92.04%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9959 99.59%
P-glycoprotein inhibitior + 0.9514 95.14%
P-glycoprotein substrate + 0.6963 69.63%
CYP3A4 substrate + 0.6855 68.55%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate + 0.7536 75.36%
CYP3A4 inhibition - 0.8759 87.59%
CYP2C9 inhibition - 0.9456 94.56%
CYP2C19 inhibition - 0.9580 95.80%
CYP2D6 inhibition - 0.9532 95.32%
CYP1A2 inhibition - 0.9075 90.75%
CYP2C8 inhibition + 0.6103 61.03%
CYP inhibitory promiscuity - 0.9764 97.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6537 65.37%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9504 95.04%
Skin irritation - 0.7608 76.08%
Skin corrosion - 0.9410 94.10%
Ames mutagenesis + 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9664 96.64%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8853 88.53%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7856 78.56%
Acute Oral Toxicity (c) III 0.5873 58.73%
Estrogen receptor binding + 0.7689 76.89%
Androgen receptor binding + 0.7201 72.01%
Thyroid receptor binding + 0.6989 69.89%
Glucocorticoid receptor binding + 0.8782 87.82%
Aromatase binding + 0.6116 61.16%
PPAR gamma + 0.6680 66.80%
Honey bee toxicity - 0.6706 67.06%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.7170 71.70%

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 99.13% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.47% 93.99%
CHEMBL4302 P08183 P-glycoprotein 1 93.26% 92.98%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.00% 94.45%
CHEMBL2056 P21728 Dopamine D1 receptor 92.47% 91.00%
CHEMBL2535 P11166 Glucose transporter 90.56% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.46% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.76% 86.33%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.27% 97.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.01% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.96% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.32% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.92% 89.62%
CHEMBL217 P14416 Dopamine D2 receptor 87.25% 95.62%
CHEMBL5747 Q92793 CREB-binding protein 86.38% 95.12%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.37% 93.40%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.74% 90.95%
CHEMBL228 P31645 Serotonin transporter 85.36% 95.51%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.20% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.65% 97.25%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.36% 89.50%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.06% 95.78%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.82% 95.53%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.07% 91.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.93% 82.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.38% 89.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.36% 92.38%
CHEMBL4208 P20618 Proteasome component C5 82.06% 90.00%
CHEMBL2094108 P49354 Protein farnesyltransferase 81.79% 97.92%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.99% 96.39%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.37% 100.00%

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 flavum

Cross-Links

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PubChem 5459005
LOTUS LTS0161818
wikiData Q105213943