PlantaeDB Logo
Login Sign-up

Thalpindione

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 03993746-0aca-4e09-a9e1-efb8cfef386c
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (3S,22S)-15-hydroxy-10,11,16,27-tetramethoxy-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-21-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H40N2O8/c1-39-14-13-26-27-20-33(45-4)37(46-5)36(26)48-38-34-24(19-32(44-3)35(38)42)12-15-40(21-41)29(34)17-23-8-11-30(43-2)31(18-23)47-25-9-6-22(7-10-25)16-28(27)39/h6-11,18-21,28-29,42H,12-17H2,1-5H3/t28-,29-/m0/s1
InChI Key CRIBSGNDLYNZDL-VMPREFPWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H40N2O8
Molecular Weight 652.70 g/mol
Exact Mass 652.27846624 g/mol
Topological Polar Surface Area (TPSA) 99.20 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.39
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

Top
74690-97-4
(-)-Thalpindione
DTXSID70225667
19H-2,3,7-(1,3)Butadien(1)yl(4)ylidene-9,12-etheno-14,18-metheno-4H-pyrido(2,3,4-tu)-1,13,6-benzodioxaazacyclodocosine-20(19aH)-carboxaldehyde, 5,6,7,8,21,22-hexahydro-25-hydroxy-15,24,31,32-tetramethoxy-6-methyl-, (7S,19aS)-

2D Structure

Top
2D Structure of Thalpindione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8813 88.13%
Caco-2 - 0.5391 53.91%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5381 53.81%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.8848 88.48%
OATP1B3 inhibitior + 0.9437 94.37%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9968 99.68%
P-glycoprotein inhibitior + 0.9291 92.91%
P-glycoprotein substrate + 0.6605 66.05%
CYP3A4 substrate + 0.7097 70.97%
CYP2C9 substrate - 0.6069 60.69%
CYP2D6 substrate + 0.5092 50.92%
CYP3A4 inhibition - 0.8463 84.63%
CYP2C9 inhibition - 0.9567 95.67%
CYP2C19 inhibition - 0.9327 93.27%
CYP2D6 inhibition - 0.9668 96.68%
CYP1A2 inhibition - 0.9342 93.42%
CYP2C8 inhibition + 0.7078 70.78%
CYP inhibitory promiscuity - 0.9740 97.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6514 65.14%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9398 93.98%
Skin irritation - 0.7912 79.12%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8187 81.87%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.7591 75.91%
skin sensitisation - 0.8976 89.76%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8858 88.58%
Acute Oral Toxicity (c) III 0.7519 75.19%
Estrogen receptor binding + 0.8064 80.64%
Androgen receptor binding + 0.7248 72.48%
Thyroid receptor binding + 0.6722 67.22%
Glucocorticoid receptor binding + 0.9059 90.59%
Aromatase binding + 0.5823 58.23%
PPAR gamma + 0.6448 64.48%
Honey bee toxicity - 0.6724 67.24%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.8460 84.60%

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 99.42% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.14% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.06% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 94.86% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 93.91% 95.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.38% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.30% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.51% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.45% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.80% 98.95%
CHEMBL4208 P20618 Proteasome component C5 88.79% 90.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.31% 93.99%
CHEMBL2535 P11166 Glucose transporter 88.18% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.16% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.39% 99.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.15% 89.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.14% 89.50%
CHEMBL1951 P21397 Monoamine oxidase A 85.99% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.93% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.53% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.08% 82.38%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.03% 95.53%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.46% 85.14%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.28% 80.78%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.64% 100.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.07% 90.95%

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 alpinum

Cross-Links

Top
PubChem 156761
LOTUS LTS0101208
wikiData Q83104738