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Thalictoside VI

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 054b237f-e807-4336-955d-ac118cd3d57b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(2S,3R,4R,5R)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H86O22/c1-23-32(57)35(60)38(63)44(69-23)72-28-21-68-43(41(66)42(28)74-45-39(64)36(61)33(58)26(19-54)70-45)73-31-11-12-49(4)29(50(31,5)22-56)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-46-40(65)37(62)34(59)27(20-55)71-46/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29?,30?,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
InChI Key ATUHGDXZHWBGHX-SXFANQPWSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C53H86O22
Molecular Weight 1075.20 g/mol
Exact Mass 1074.56107437 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -1.40
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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155313-58-9
MEGxp0_001182
orb1991099
ACon1_000536
DTXSID601347738
AKOS040735703
NCGC00168985-01
NCGC00168985-02
NCGC00168985-02_C53H86O22_1-O-[(3beta,5xi,9xi)-3-{[6-Deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)]-beta-D-xylopyranosyl]oxy}-23-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose

2D Structure

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2D Structure of Thalictoside VI

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7499 74.99%
Caco-2 - 0.8850 88.50%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8389 83.89%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.8446 84.46%
P-glycoprotein inhibitior + 0.7480 74.80%
P-glycoprotein substrate - 0.5950 59.50%
CYP3A4 substrate + 0.7361 73.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.7297 72.97%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7397 73.97%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8616 86.16%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7942 79.42%
Androgen receptor binding + 0.7420 74.20%
Thyroid receptor binding - 0.4942 49.42%
Glucocorticoid receptor binding + 0.7591 75.91%
Aromatase binding + 0.6648 66.48%
PPAR gamma + 0.8057 80.57%
Honey bee toxicity - 0.6675 66.75%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5250 52.50%
Fish aquatic toxicity + 0.9603 96.03%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.39% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.08% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.32% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.62% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.03% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.64% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.69% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.74% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.26% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.81% 95.56%
CHEMBL4302 P08183 P-glycoprotein 1 84.94% 92.98%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.19% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.87% 96.77%
CHEMBL2581 P07339 Cathepsin D 83.17% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.00% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.60% 86.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.90% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.63% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.06% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 23815408
LOTUS LTS0020517
wikiData Q104918704