PlantaeDB Logo
Login Sign-up

Atroximasaponin G2

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 38da4a45-6131-4c04-a464-a551b4678019
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,4aR,6aR,6bR,8aS,9R,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H92O27/c1-28-40(70)42(72)44(74)51(83-28)88-48-47(87-54-49(76)62(80,26-66)27-82-54)46(86-39(69)16-11-30-9-12-31(81-8)13-10-30)29(2)84-53(48)90-56(79)63-20-19-61(25-65)32(33(63)21-57(3,4)23-38(63)68)14-15-36-58(5)22-34(67)50(60(7,55(77)78)37(58)17-18-59(36,61)6)89-52-45(75)43(73)41(71)35(24-64)85-52/h9-14,16,28-29,33-38,40-54,64-68,70-76,80H,15,17-27H2,1-8H3,(H,77,78)/b16-11-/t28-,29+,33-,34-,35+,36+,37+,38+,40-,41-,42+,43-,44+,45+,46-,47-,48+,49-,50-,51-,52-,53-,54-,58+,59+,60-,61-,62+,63-/m0/s1
InChI Key HNKSOBHCVXWAMD-IVONIFHCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C63H92O27
Molecular Weight 1281.40 g/mol
Exact Mass 1280.58259765 g/mol
Topological Polar Surface Area (TPSA) 427.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -1.09
H-Bond Acceptor 26
H-Bond Donor 14
Rotatable Bonds 16

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Atroximasaponin G2

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9033 90.33%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8150 81.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7963 79.63%
OATP1B3 inhibitior + 0.8883 88.83%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9729 97.29%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.7514 75.14%
CYP3A4 substrate + 0.7463 74.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8732 87.32%
CYP3A4 inhibition - 0.6343 63.43%
CYP2C9 inhibition - 0.8033 80.33%
CYP2C19 inhibition - 0.8379 83.79%
CYP2D6 inhibition - 0.9131 91.31%
CYP1A2 inhibition - 0.8232 82.32%
CYP2C8 inhibition + 0.8187 81.87%
CYP inhibitory promiscuity - 0.9156 91.56%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4591 45.91%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8971 89.71%
Skin irritation - 0.6422 64.22%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7388 73.88%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6959 69.59%
skin sensitisation - 0.8867 88.67%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7171 71.71%
Acute Oral Toxicity (c) I 0.4998 49.98%
Estrogen receptor binding + 0.6623 66.23%
Androgen receptor binding + 0.7673 76.73%
Thyroid receptor binding + 0.7130 71.30%
Glucocorticoid receptor binding + 0.8083 80.83%
Aromatase binding + 0.6573 65.73%
PPAR gamma + 0.8230 82.30%
Honey bee toxicity - 0.6542 65.42%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9826 98.26%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.53% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.95% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.20% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.56% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.24% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.89% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.22% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 90.88% 92.98%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.39% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.84% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.44% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.36% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 86.91% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.48% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.12% 100.00%
CHEMBL5028 O14672 ADAM10 85.30% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 83.08% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.94% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.84% 86.92%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.71% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.49% 99.23%
CHEMBL2581 P07339 Cathepsin D 81.43% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.07% 97.14%

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.
Atroxima liberica

Cross-Links

Top
PubChem 163104305
LOTUS LTS0271875
wikiData Q105030919