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Thalictrucarpine

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 502b74e0-5c06-4074-a8d2-47214ba6a47d
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 5-[2-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-4,5-dimethoxyphenoxy]-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
SMILES (Canonical) CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3OC4=CC5=CC6=C7C(=CC(=C(C7=C5C=C4OC)OC)OC)CCN6C)OC)OC)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3OC4=CC5=CC6=C7C(=CC(=C(C7=C5C=C4OC)OC)OC)CCN6C)OC)OC)OC)OC
InChI InChI=1S/C41H46N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h14,16-22,29H,10-13,15H2,1-9H3
InChI Key ZZIXUROSFYZXOH-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H46N2O8
Molecular Weight 694.80 g/mol
Exact Mass 694.32541643 g/mol
Topological Polar Surface Area (TPSA) 80.30 Ų
XlogP 7.80
Atomic LogP (AlogP) 7.61
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 11

Synonyms

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NSC104946
Thalicarpine, dehydro-
NSC-104946

2D Structure

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2D Structure of Thalictrucarpine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9416 94.16%
Caco-2 - 0.6459 64.59%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.5452 54.52%
OATP2B1 inhibitior - 0.7056 70.56%
OATP1B1 inhibitior + 0.8847 88.47%
OATP1B3 inhibitior + 0.9430 94.30%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9925 99.25%
P-glycoprotein inhibitior + 0.9531 95.31%
P-glycoprotein substrate - 0.5339 53.39%
CYP3A4 substrate + 0.6776 67.76%
CYP2C9 substrate + 0.8299 82.99%
CYP2D6 substrate + 0.7710 77.10%
CYP3A4 inhibition - 0.8146 81.46%
CYP2C9 inhibition - 0.9437 94.37%
CYP2C19 inhibition - 0.9255 92.55%
CYP2D6 inhibition - 0.7487 74.87%
CYP1A2 inhibition - 0.8363 83.63%
CYP2C8 inhibition + 0.6640 66.40%
CYP inhibitory promiscuity - 0.8698 86.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6419 64.19%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9230 92.30%
Skin irritation - 0.7910 79.10%
Skin corrosion - 0.9516 95.16%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9421 94.21%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.6475 64.75%
skin sensitisation - 0.9005 90.05%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8353 83.53%
Acute Oral Toxicity (c) III 0.8245 82.45%
Estrogen receptor binding + 0.8099 80.99%
Androgen receptor binding + 0.6901 69.01%
Thyroid receptor binding + 0.6549 65.49%
Glucocorticoid receptor binding + 0.8516 85.16%
Aromatase binding + 0.7082 70.82%
PPAR gamma + 0.6981 69.81%
Honey bee toxicity - 0.7901 79.01%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.8882 88.82%

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 98.26% 96.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.39% 89.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.92% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.87% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.40% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.99% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.44% 92.94%
CHEMBL2056 P21728 Dopamine D1 receptor 91.24% 91.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.71% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.61% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.97% 95.89%
CHEMBL5747 Q92793 CREB-binding protein 88.60% 95.12%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 87.39% 91.43%
CHEMBL217 P14416 Dopamine D2 receptor 87.17% 95.62%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 87.08% 90.95%
CHEMBL2535 P11166 Glucose transporter 86.08% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.81% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.65% 97.25%
CHEMBL4208 P20618 Proteasome component C5 84.15% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.09% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.39% 95.89%
CHEMBL2581 P07339 Cathepsin D 83.36% 98.95%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.13% 91.79%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.67% 92.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.45% 91.03%
CHEMBL4302 P08183 P-glycoprotein 1 82.20% 92.98%
CHEMBL3438 Q05513 Protein kinase C zeta 81.62% 88.48%
CHEMBL3820 P35557 Hexokinase type IV 81.57% 91.96%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.59% 97.09%

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 dasycarpum

Cross-Links

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PubChem 418714
LOTUS LTS0160751
wikiData Q104250217