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Amaranthussaponin III

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 1f33cc20-1b2c-4dfe-bdda-1f04e1ff19f8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 3,5-dihydroxy-6-[[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(CC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)C(=O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(CC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)C(=O)O)O)O)O)O
InChI InChI=1S/C47H72O19/c1-19-10-13-47(42(60)66-40-32(55)30(53)28(51)24(18-48)62-40)15-14-45(6)21(22(47)16-19)8-9-26-44(5)17-23(49)37(43(3,4)25(44)11-12-46(26,45)7)65-41-34(57)35(33(56)36(64-41)38(58)59)63-39-31(54)29(52)27(50)20(2)61-39/h8,20,22-37,39-41,48-57H,1,9-18H2,2-7H3,(H,58,59)
InChI Key TZCDWUQFJLHHQX-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C47H72O19
Molecular Weight 941.10 g/mol
Exact Mass 940.46678006 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.24
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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CHEBI:191892
DTXSID401100358
139742-11-3
3,5-dihydroxy-6-[[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
beta-D-Glucopyranosiduronic acid, (2beta,3beta)-28-(beta-D-glucopyranosyloxy)-2-hydroxy-28-oxo-30-noroleana-12,20(29)-dien-3-yl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-

2D Structure

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2D Structure of Amaranthussaponin III

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8124 81.24%
Caco-2 - 0.8801 88.01%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8564 85.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8023 80.23%
OATP1B3 inhibitior - 0.3873 38.73%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5276 52.76%
BSEP inhibitior + 0.9001 90.01%
P-glycoprotein inhibitior + 0.7485 74.85%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7212 72.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.6077 60.77%
CYP2C9 inhibition - 0.8068 80.68%
CYP2C19 inhibition - 0.8990 89.90%
CYP2D6 inhibition - 0.9470 94.70%
CYP1A2 inhibition - 0.8678 86.78%
CYP2C8 inhibition + 0.7703 77.03%
CYP inhibitory promiscuity - 0.9632 96.32%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6375 63.75%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9037 90.37%
Skin irritation + 0.4922 49.22%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7484 74.84%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8933 89.33%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8753 87.53%
Acute Oral Toxicity (c) III 0.7858 78.58%
Estrogen receptor binding + 0.7917 79.17%
Androgen receptor binding + 0.7457 74.57%
Thyroid receptor binding - 0.5115 51.15%
Glucocorticoid receptor binding + 0.7689 76.89%
Aromatase binding + 0.6141 61.41%
PPAR gamma + 0.8100 81.00%
Honey bee toxicity - 0.6648 66.48%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9831 98.31%

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 99.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.60% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.21% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.11% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.15% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.82% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.56% 95.56%
CHEMBL233 P35372 Mu opioid receptor 91.68% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.03% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 87.50% 98.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.22% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.14% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.91% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.33% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.55% 93.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.98% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.88% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.82% 94.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.43% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.24% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.93% 91.19%
CHEMBL5028 O14672 ADAM10 81.76% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.25% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.06% 89.00%

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.
Amaranthus hypochondriacus

Cross-Links

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PubChem 131753078
LOTUS LTS0169097
wikiData Q105267975