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Enterolosaponin A

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 4f5bf284-e3ed-428f-9763-067dcaf9678e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C80H121NO36/c1-33-63(113-69-60(99)54(93)42(29-84)108-69)64(114-70-61(100)57(96)52(91)40(27-82)107-70)62(101)71(106-33)116-66-58(97)53(92)41(28-83)109-73(66)117-74(102)80-24-23-78(8)36(37(80)25-75(3,4)47(26-80)111-48(88)18-15-35-13-11-10-12-14-35)16-17-45-77(7)21-20-46(76(5,6)44(77)19-22-79(45,78)9)112-67-49(81-34(2)85)56(95)55(94)43(110-67)32-105-72-65(51(90)39(87)31-104-72)115-68-59(98)50(89)38(86)30-103-68/h10-16,18,33,37-47,49-73,82-84,86-87,89-101H,17,19-32H2,1-9H3,(H,81,85)/b18-15+/t33-,37-,38+,39-,40+,41+,42-,43+,44-,45+,46-,47-,49+,50-,51-,52+,53+,54-,55+,56+,57-,58-,59+,60+,61+,62+,63-,64-,65+,66+,67-,68-,69-,70-,71-,72-,73-,77-,78+,79+,80+/m0/s1
InChI Key PEXFWZVVZDIHIL-XASLFEHYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C80H121NO36
Molecular Weight 1672.80 g/mol
Exact Mass 1671.7668292 g/mol
Topological Polar Surface Area (TPSA) 566.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -4.24
H-Bond Acceptor 36
H-Bond Donor 19
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Enterolosaponin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7396 73.96%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7105 71.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7437 74.37%
OATP1B3 inhibitior + 0.9128 91.28%
MATE1 inhibitior - 0.9046 90.46%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9793 97.93%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.7260 72.60%
CYP3A4 substrate + 0.7553 75.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8717 87.17%
CYP3A4 inhibition - 0.7448 74.48%
CYP2C9 inhibition - 0.8748 87.48%
CYP2C19 inhibition - 0.8759 87.59%
CYP2D6 inhibition - 0.9319 93.19%
CYP1A2 inhibition - 0.8781 87.81%
CYP2C8 inhibition + 0.8481 84.81%
CYP inhibitory promiscuity - 0.7567 75.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.4582 45.82%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7133 71.33%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7546 75.46%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8539 85.39%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8186 81.86%
Acute Oral Toxicity (c) III 0.6609 66.09%
Estrogen receptor binding + 0.5677 56.77%
Androgen receptor binding + 0.7620 76.20%
Thyroid receptor binding + 0.7663 76.63%
Glucocorticoid receptor binding + 0.8304 83.04%
Aromatase binding + 0.7538 75.38%
PPAR gamma + 0.8055 80.55%
Honey bee toxicity - 0.6212 62.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9716 97.16%

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 99.83% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.20% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.45% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.99% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.77% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.39% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.16% 97.36%
CHEMBL5028 O14672 ADAM10 92.05% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 90.00% 89.44%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.38% 89.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 89.29% 95.83%
CHEMBL221 P23219 Cyclooxygenase-1 87.71% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.32% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.40% 96.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.80% 89.67%
CHEMBL3401 O75469 Pregnane X receptor 81.53% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 80.27% 95.93%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.07% 95.50%

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.
Enterolobium contortisiliquum

Cross-Links

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PubChem 10486751
LOTUS LTS0256497
wikiData Q105207481