PlantaeDB Logo
Login Sign-up

(2S)-2-[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylheptan-4-one

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 e3525518-40ac-4cd6-bd1a-6965729743be
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2S)-2-[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylheptan-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H102O29/c1-22(2)16-28(65)19-62(9,79)36-11-10-30-29-18-33(32-17-27(64)12-14-60(32,7)31(29)13-15-61(30,36)8)85-56-48(77)51(40(69)25(5)83-56)89-58-52(90-55-47(76)44(73)38(67)24(4)82-55)42(71)35(21-80-58)87-59-53(45(74)41(70)34(20-63)86-59)91-57-49(78)50(39(68)26(6)84-57)88-54-46(75)43(72)37(66)23(3)81-54/h13,22-27,29-30,32-59,63-64,66-79H,10-12,14-21H2,1-9H3/t23-,24-,25-,26-,27+,29+,30+,32-,33+,34-,35-,36+,37+,38-,39+,40-,41+,42+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60-,61+,62+/m1/s1
InChI Key UFRZGISGGDEYOP-KAWXUTRLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C62H102O29
Molecular Weight 1311.50 g/mol
Exact Mass 1310.65067721 g/mol
Topological Polar Surface Area (TPSA) 452.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -3.65
H-Bond Acceptor 29
H-Bond Donor 16
Rotatable Bonds 18

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S)-2-[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylheptan-4-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8258 82.58%
Caco-2 - 0.8724 87.24%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8432 84.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8180 81.80%
OATP1B3 inhibitior - 0.3515 35.15%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.9633 96.33%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.6680 66.80%
CYP3A4 substrate + 0.7473 74.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.9446 94.46%
CYP2C9 inhibition - 0.8769 87.69%
CYP2C19 inhibition - 0.9253 92.53%
CYP2D6 inhibition - 0.9396 93.96%
CYP1A2 inhibition - 0.9147 91.47%
CYP2C8 inhibition + 0.7460 74.60%
CYP inhibitory promiscuity - 0.9524 95.24%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6051 60.51%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.5396 53.96%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8007 80.07%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7096 70.96%
skin sensitisation - 0.9029 90.29%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.9555 95.55%
Acute Oral Toxicity (c) III 0.6642 66.42%
Estrogen receptor binding + 0.8436 84.36%
Androgen receptor binding + 0.7357 73.57%
Thyroid receptor binding + 0.6441 64.41%
Glucocorticoid receptor binding + 0.7865 78.65%
Aromatase binding + 0.6477 64.77%
PPAR gamma + 0.8336 83.36%
Honey bee toxicity - 0.6319 63.19%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9477 94.77%

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 98.92% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.01% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.40% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.35% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.02% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.52% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.13% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.40% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 89.66% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.45% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.77% 86.92%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 87.22% 92.78%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.36% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.22% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.89% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.80% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 85.73% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.66% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.21% 100.00%
CHEMBL5028 O14672 ADAM10 84.73% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.47% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.03% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.74% 97.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.85% 97.36%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.56% 89.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.51% 91.07%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.97% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.97% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.89% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.18% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.74% 96.00%

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.
There are no matching plants.

Cross-Links

Top
PubChem 162989029
LOTUS LTS0200658
wikiData Q105272063