PlantaeDB Logo
Login Sign-up

Songarosaponin B

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 7d00ac1d-21e6-452f-b3fe-d77d8e1f2074
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[6-[2-[[6a-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H90O22/c1-24-32(59)35(62)38(65)44(69-24)74-41-27(21-56)72-46(40(67)37(41)64)75-42-33(60)25(2)70-47(43(42)76-45-39(66)36(63)34(61)26(20-55)71-45)73-31-11-12-49(5)28(50(31,6)22-57)9-13-51(7)29(49)10-14-54(68)30-19-48(3,4)15-17-53(30,23-58)18-16-52(51,54)8/h10,14,24-47,55-68H,9,11-13,15-23H2,1-8H3
InChI Key UIZSXQJIIRBFOA-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C54H90O22
Molecular Weight 1091.30 g/mol
Exact Mass 1090.59237449 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.56
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

Top
141544-47-0
3-O-((alpha-L-Rhamnopyranosyl(1-4)-beta-D-glucopyranosyl(1-3))-(beta-D-glucopyranosyl(1-2))-beta-D-fucopyranosyl)-olea-11-ene-3,13,23,28-tetrol
beta-D-Galactopyranoside, (3beta,4alpha,13xi)-12,23,28-trihydroxyolean-11-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-2))-6-deoxy-
2-[6-[2-[[6a-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2D Structure

Top
2D Structure of Songarosaponin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5428 54.28%
Caco-2 - 0.8819 88.19%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7600 76.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8535 85.35%
OATP1B3 inhibitior - 0.2362 23.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.8677 86.77%
P-glycoprotein inhibitior + 0.7461 74.61%
P-glycoprotein substrate - 0.5172 51.72%
CYP3A4 substrate + 0.7314 73.14%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8411 84.11%
CYP3A4 inhibition - 0.9600 96.00%
CYP2C9 inhibition - 0.8990 89.90%
CYP2C19 inhibition - 0.8778 87.78%
CYP2D6 inhibition - 0.9581 95.81%
CYP1A2 inhibition - 0.8927 89.27%
CYP2C8 inhibition + 0.7151 71.51%
CYP inhibitory promiscuity - 0.9518 95.18%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6813 68.13%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.7479 74.79%
Skin corrosion - 0.9582 95.82%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7611 76.11%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7512 75.12%
skin sensitisation - 0.9228 92.28%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.8000 80.00%
Nephrotoxicity - 0.8067 80.67%
Acute Oral Toxicity (c) III 0.5632 56.32%
Estrogen receptor binding + 0.7998 79.98%
Androgen receptor binding + 0.7577 75.77%
Thyroid receptor binding + 0.5278 52.78%
Glucocorticoid receptor binding + 0.6988 69.88%
Aromatase binding + 0.6517 65.17%
PPAR gamma + 0.7898 78.98%
Honey bee toxicity - 0.6539 65.39%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9134 91.34%

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 96.92% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.02% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.91% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.62% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.23% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.73% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.60% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.81% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.27% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 86.63% 95.93%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.92% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.10% 89.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.60% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.01% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.76% 94.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.38% 92.78%
CHEMBL259 P32245 Melanocortin receptor 4 82.21% 95.38%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.15% 95.83%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.96% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.27% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 80.43% 90.17%

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.
Verbascum songaricum

Cross-Links

Top
PubChem 3083340
LOTUS LTS0032614
wikiData Q105273793