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Atroximasaponin E1

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 e6108731-18f2-4d39-9ed3-abd48de9792d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4R,4aR,6aR,6bR,8aS,9R,12aS,14aR,14bR)-8a-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2S,3R,4S,5S,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/C69H102O32/c1-28-52(97-57-48(83)42(77)35(74)26-91-57)47(82)51(86)58(92-28)99-55-54(98-59-49(84)45(80)43(78)36(24-70)94-59)53(96-41(76)16-11-30-9-12-31(90-8)13-10-30)29(2)93-61(55)101-63(89)69-20-19-68(27-72)32(33(69)21-64(3,4)23-40(69)75)14-15-38-65(5)22-34(73)56(67(7,62(87)88)39(65)17-18-66(38,68)6)100-60-50(85)46(81)44(79)37(25-71)95-60/h9-14,16,28-29,33-40,42-61,70-75,77-86H,15,17-27H2,1-8H3,(H,87,88)/b16-11-/t28-,29-,33-,34-,35+,36+,37+,38+,39+,40+,42-,43+,44+,45-,46-,47-,48+,49+,50+,51+,52-,53-,54+,55-,56-,57-,58-,59-,60+,61-,65+,66+,67+,68-,69-/m0/s1
InChI Key JGGXEEFVQCXZAG-RMGWOUKOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C69H102O32
Molecular Weight 1443.50 g/mol
Exact Mass 1442.6354211 g/mol
Topological Polar Surface Area (TPSA) 506.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -3.27
H-Bond Acceptor 31
H-Bond Donor 17
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Atroximasaponin E1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8498 84.98%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7899 78.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7747 77.47%
OATP1B3 inhibitior - 0.2743 27.43%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9702 97.02%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate + 0.7308 73.08%
CYP3A4 substrate + 0.7461 74.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.7267 72.67%
CYP2C9 inhibition - 0.8290 82.90%
CYP2C19 inhibition - 0.8146 81.46%
CYP2D6 inhibition - 0.9263 92.63%
CYP1A2 inhibition - 0.7939 79.39%
CYP2C8 inhibition + 0.8134 81.34%
CYP inhibitory promiscuity - 0.9582 95.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5897 58.97%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.6958 69.58%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7533 75.33%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7584 75.84%
skin sensitisation - 0.8854 88.54%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8115 81.15%
Acute Oral Toxicity (c) III 0.5833 58.33%
Estrogen receptor binding + 0.6176 61.76%
Androgen receptor binding + 0.7656 76.56%
Thyroid receptor binding + 0.7260 72.60%
Glucocorticoid receptor binding + 0.8168 81.68%
Aromatase binding + 0.7044 70.44%
PPAR gamma + 0.8294 82.94%
Honey bee toxicity - 0.6561 65.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9767 97.67%

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 99.76% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.75% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.28% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.32% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.13% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.35% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.02% 97.36%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.93% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 87.06% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.05% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.85% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.57% 95.89%
CHEMBL5028 O14672 ADAM10 85.93% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.02% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.96% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.75% 93.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.31% 86.92%
CHEMBL2581 P07339 Cathepsin D 82.84% 98.95%
CHEMBL4208 P20618 Proteasome component C5 82.47% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.65% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.58% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 81.13% 92.98%

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.
Atroxima liberica

Cross-Links

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PubChem 163104553
LOTUS LTS0115574
wikiData Q105127357