PlantaeDB Logo
Login Sign-up

Sapinmusaponin R

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 5adb7c31-1685-4b0d-b10d-8f7c427dbef3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17R)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4CCC5(C6CCC7(C(CCC7(C6=CCC5C4(C)C)C)C8CC(OC8OC)C=C(C)C)C)C)CO)O)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H](CC[C@@]7(C6=CC[C@H]5C4(C)C)C)[C@@H]8C[C@H](O[C@H]8OC)C=C(C)C)C)C)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C49H80O17/c1-22(2)18-24-19-25(42(59-9)62-24)26-12-16-49(8)28-10-11-31-46(4,5)32(14-15-47(31,6)27(28)13-17-48(26,49)7)65-45-41(38(56)34(52)29(20-50)63-45)66-44-40(58)37(55)35(53)30(64-44)21-60-43-39(57)36(54)33(51)23(3)61-43/h10,18,23-27,29-45,50-58H,11-17,19-21H2,1-9H3/t23-,24+,25-,26+,27-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,47+,48-,49+/m0/s1
InChI Key OCKYPFQQFWGAQA-GZIBETPZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C49H80O17
Molecular Weight 941.10 g/mol
Exact Mass 940.53955108 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.80
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

Top
(3beta,13alpha,14beta,20S,21R,23S)-21-methoxy-21,23-epoxylanosta-7,24-dien-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside
21alpha-methoxy-3beta,21(R),23(S)-epoxytirucall-7,24-diene-3-O-alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside
CHEBI:66170
Q27134699

2D Structure

Top
2D Structure of Sapinmusaponin R

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8044 80.44%
Caco-2 - 0.8911 89.11%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8233 82.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8220 82.20%
OATP1B3 inhibitior + 0.8869 88.69%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8997 89.97%
P-glycoprotein inhibitior + 0.7530 75.30%
P-glycoprotein substrate - 0.5210 52.10%
CYP3A4 substrate + 0.7446 74.46%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9220 92.20%
CYP2C9 inhibition - 0.8512 85.12%
CYP2C19 inhibition - 0.8723 87.23%
CYP2D6 inhibition - 0.9290 92.90%
CYP1A2 inhibition - 0.8909 89.09%
CYP2C8 inhibition + 0.7967 79.67%
CYP inhibitory promiscuity - 0.8401 84.01%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5331 53.31%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9079 90.79%
Skin irritation - 0.6715 67.15%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.8654 86.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8426 84.26%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7697 76.97%
skin sensitisation - 0.9008 90.08%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8620 86.20%
Acute Oral Toxicity (c) I 0.4891 48.91%
Estrogen receptor binding + 0.8277 82.77%
Androgen receptor binding + 0.7499 74.99%
Thyroid receptor binding - 0.5065 50.65%
Glucocorticoid receptor binding + 0.7669 76.69%
Aromatase binding + 0.6546 65.46%
PPAR gamma + 0.8123 81.23%
Honey bee toxicity - 0.5666 56.66%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9380 93.80%

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 99.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.91% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.51% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 95.41% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.08% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.45% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.29% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.16% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.00% 89.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.10% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.93% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.09% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.92% 95.56%
CHEMBL1871 P10275 Androgen Receptor 85.35% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.16% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.31% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.03% 99.17%
CHEMBL5957 P21589 5'-nucleotidase 81.54% 97.78%
CHEMBL5255 O00206 Toll-like receptor 4 80.19% 92.50%
CHEMBL5028 O14672 ADAM10 80.11% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.08% 94.00%

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.
Arisaema erubescens
Sapindus mukorossi

Cross-Links

Top
PubChem 70697842
NPASS NPC79498
LOTUS LTS0076071
wikiData Q27134699