PlantaeDB Logo
Login Sign-up

(2S,3R,4S,5S,6R)-2-[(Z,2S)-2-[(3S,5S,7S,8R,9R,10S,13R,14R,17S)-3,7-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)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 a7b3484a-e2b9-4909-9d66-0d03531c9ee1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(Z,2S)-2-[(3S,5S,7S,8R,9R,10S,13R,14R,17S)-3,7-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H62O9/c1-20(18-37)9-8-14-35(6,45-31-30(43)29(42)28(41)23(19-38)44-31)22-12-16-34(5)21(22)10-11-24-33(4)15-13-26(39)32(2,3)25(33)17-27(40)36(24,34)7/h9,21-31,37-43H,8,10-19H2,1-7H3/b20-9-/t21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36+/m1/s1
InChI Key QAXBECHONHXMHS-XFCIPQKCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H62O9
Molecular Weight 638.90 g/mol
Exact Mass 638.43938355 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.30
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,4S,5S,6R)-2-[(Z,2S)-2-[(3S,5S,7S,8R,9R,10S,13R,14R,17S)-3,7-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7421 74.21%
Caco-2 - 0.8474 84.74%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7203 72.03%
OATP2B1 inhibitior - 0.5802 58.02%
OATP1B1 inhibitior + 0.8468 84.68%
OATP1B3 inhibitior + 0.8481 84.81%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5463 54.63%
P-glycoprotein inhibitior + 0.7203 72.03%
P-glycoprotein substrate - 0.6961 69.61%
CYP3A4 substrate + 0.7188 71.88%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9313 93.13%
CYP2C9 inhibition - 0.8336 83.36%
CYP2C19 inhibition - 0.8649 86.49%
CYP2D6 inhibition - 0.9334 93.34%
CYP1A2 inhibition - 0.8610 86.10%
CYP2C8 inhibition + 0.6242 62.42%
CYP inhibitory promiscuity - 0.9197 91.97%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7011 70.11%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9248 92.48%
Skin irritation - 0.6066 60.66%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis - 0.7395 73.95%
Human Ether-a-go-go-Related Gene inhibition + 0.8748 87.48%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5216 52.16%
skin sensitisation - 0.8939 89.39%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8287 82.87%
Acute Oral Toxicity (c) I 0.4919 49.19%
Estrogen receptor binding + 0.6018 60.18%
Androgen receptor binding + 0.7485 74.85%
Thyroid receptor binding - 0.5225 52.25%
Glucocorticoid receptor binding + 0.6184 61.84%
Aromatase binding + 0.6991 69.91%
PPAR gamma + 0.6575 65.75%
Honey bee toxicity - 0.5895 58.95%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9291 92.91%

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 96.85% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.66% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.62% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.72% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.54% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.60% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.17% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 87.90% 97.79%
CHEMBL259 P32245 Melanocortin receptor 4 86.19% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.78% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.57% 86.33%
CHEMBL2581 P07339 Cathepsin D 83.14% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.71% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.84% 100.00%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 81.49% 97.88%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.43% 97.36%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.85% 93.00%
CHEMBL206 P03372 Estrogen receptor alpha 80.75% 97.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.48% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.45% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.01% 96.90%

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.
Actinostemma tenerum

Cross-Links

Top
PubChem 163082639
LOTUS LTS0116825
wikiData Q105217655