Saikosaponin G

Details

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Internal ID 5cfd3e6d-96b1-42e2-86d7-8c2b83f1ab2e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3=CC=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4(C3=CC=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
InChI InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,23-25,27-36,43-51H,10-20H2,1-7H3/t21-,23+,24-,25-,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
InChI Key UFEGAVYKHITZAC-RUCQNWDKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H68O13
Molecular Weight 781.00 g/mol
Exact Mass 780.46599222 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 1.68
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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99365-19-2
CHEMBL4102158
AKOS040760686

2D Structure

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2D Structure of Saikosaponin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7084 70.84%
Caco-2 - 0.8771 87.71%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8537 85.37%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.5422 54.22%
P-glycoprotein inhibitior + 0.7409 74.09%
P-glycoprotein substrate - 0.5937 59.37%
CYP3A4 substrate + 0.7078 70.78%
CYP2C9 substrate - 0.8140 81.40%
CYP2D6 substrate - 0.8390 83.90%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.6436 64.36%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6798 67.98%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6427 64.27%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8433 84.33%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.7590 75.90%
Androgen receptor binding + 0.7463 74.63%
Thyroid receptor binding - 0.5814 58.14%
Glucocorticoid receptor binding + 0.6241 62.41%
Aromatase binding + 0.6543 65.43%
PPAR gamma + 0.7235 72.35%
Honey bee toxicity - 0.6290 62.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9174 91.74%

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 97.83% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.26% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.02% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.88% 95.93%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.98% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.96% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.03% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.53% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.40% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.51% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.55% 97.25%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.63% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.21% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.83% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.17% 92.94%

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.
Bupleurum chinense
Bupleurum falcatum
Bupleurum scorzonerifolium

Cross-Links

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PubChem 101826550
NPASS NPC259878