PlantaeDB Logo
Login Sign-up

(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,4R)-4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

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 8e684ba8-d945-47b4-9b4a-56faef3c7a83
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,4R)-4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H66O13/c1-34(2)25(53-33-29(47)27(45)22(43)17-50-33)8-9-40-18-39(40)11-10-36(5)30(38(7)13-19(15-51-38)35(3,4)48)20(41)14-37(36,6)24(39)12-23(31(34)40)52-32-28(46)26(44)21(42)16-49-32/h19-33,41-48H,8-18H2,1-7H3/t19-,20+,21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,36-,37+,38-,39+,40-/m1/s1
InChI Key FZDLQZHDZJWQNQ-XQAFGFMUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H66O13
Molecular Weight 754.90 g/mol
Exact Mass 754.45034216 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.22
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,4R)-4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7397 73.97%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6908 69.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8641 86.41%
OATP1B3 inhibitior + 0.9414 94.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.7645 76.45%
P-glycoprotein inhibitior + 0.7479 74.79%
P-glycoprotein substrate - 0.5116 51.16%
CYP3A4 substrate + 0.7071 70.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8303 83.03%
CYP3A4 inhibition - 0.9079 90.79%
CYP2C9 inhibition - 0.8168 81.68%
CYP2C19 inhibition - 0.8275 82.75%
CYP2D6 inhibition - 0.9394 93.94%
CYP1A2 inhibition - 0.8964 89.64%
CYP2C8 inhibition + 0.7319 73.19%
CYP inhibitory promiscuity - 0.9535 95.35%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6068 60.68%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.7319 73.19%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7289 72.89%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8969 89.69%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8947 89.47%
Acute Oral Toxicity (c) I 0.6064 60.64%
Estrogen receptor binding + 0.5556 55.56%
Androgen receptor binding + 0.7455 74.55%
Thyroid receptor binding - 0.5806 58.06%
Glucocorticoid receptor binding + 0.6083 60.83%
Aromatase binding + 0.6601 66.01%
PPAR gamma + 0.6809 68.09%
Honey bee toxicity - 0.6128 61.28%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9139 91.39%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.09% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.84% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.06% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.86% 94.62%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 89.30% 83.57%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.37% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.14% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.83% 92.94%
CHEMBL1914 P06276 Butyrylcholinesterase 87.03% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.02% 96.09%
CHEMBL259 P32245 Melanocortin receptor 4 86.77% 95.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.40% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.47% 86.33%
CHEMBL4302 P08183 P-glycoprotein 1 84.95% 92.98%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.76% 95.69%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.20% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.75% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.44% 96.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.07% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.79% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.30% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.01% 89.62%
CHEMBL1937 Q92769 Histone deacetylase 2 81.29% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.35% 92.62%

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.
Astragalus babatagi

Cross-Links

Top
PubChem 162965952
LOTUS LTS0104379
wikiData Q105004873