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Acetylsoyasaponin I

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 5d3d604f-56ed-4357-9123-617cafa62215
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-acetyloxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC(=O)C)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8OC(=O)C)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
InChI InChI=1S/C50H80O19/c1-22-31(54)33(56)37(60)42(63-22)68-39-34(57)32(55)26(20-51)65-43(39)69-40-36(59)35(58)38(41(61)62)67-44(40)66-29-13-14-47(6)27(48(29,7)21-52)12-15-50(9)28(47)11-10-24-25-18-45(3,4)19-30(64-23(2)53)46(25,5)16-17-49(24,50)8/h10,22,25-40,42-44,51-52,54-60H,11-21H2,1-9H3,(H,61,62)/t22-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34-,35-,36-,37+,38-,39+,40+,42-,43-,44+,46+,47-,48+,49+,50+/m0/s1
InChI Key NSSYEACXOHRXGX-KYEUEQJESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C50H80O19
Molecular Weight 985.20 g/mol
Exact Mass 984.52938032 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.28
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Acetylsoyasaponin I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7181 71.81%
Caco-2 - 0.8991 89.91%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7988 79.88%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.8033 80.33%
P-glycoprotein inhibitior + 0.7529 75.29%
P-glycoprotein substrate - 0.6445 64.45%
CYP3A4 substrate + 0.7241 72.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8862 88.62%
CYP3A4 inhibition - 0.9061 90.61%
CYP2C9 inhibition - 0.8653 86.53%
CYP2C19 inhibition - 0.9130 91.30%
CYP2D6 inhibition - 0.9498 94.98%
CYP1A2 inhibition - 0.8749 87.49%
CYP2C8 inhibition + 0.7538 75.38%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9044 90.44%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7375 73.75%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7951 79.51%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.8022 80.22%
Androgen receptor binding + 0.7331 73.31%
Thyroid receptor binding - 0.5504 55.04%
Glucocorticoid receptor binding + 0.7299 72.99%
Aromatase binding + 0.6386 63.86%
PPAR gamma + 0.8034 80.34%
Honey bee toxicity - 0.6794 67.94%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9722 97.22%

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 98.16% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 97.44% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.40% 96.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.28% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.65% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.04% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.66% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.40% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.26% 94.45%
CHEMBL2581 P07339 Cathepsin D 84.29% 98.95%
CHEMBL5028 O14672 ADAM10 83.32% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.21% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.57% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.40% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 81.99% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.85% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.38% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.20% 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.
Astragalus condensatus
Bertya dimerostigma
Delphinium barbeyi
Melilotus officinalis
Melilotus officinalis
Pueraria montana var. thomsonii

Cross-Links

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PubChem 101997831
NPASS NPC77656
LOTUS LTS0018977
wikiData Q105185238