PlantaeDB Logo
Login Sign-up

2-[[6-[[17-(4,5-dihydroxy-6-methylheptan-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-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 f97d290a-216e-4b82-825b-9724ae3451a5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-[[6-[[17-(4,5-dihydroxy-6-methylheptan-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(C)C(C(CC(C)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C)O)O
SMILES (Isomeric) CC(C)C(C(CC(C)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C)O)O
InChI InChI=1S/C42H72O13/c1-20(2)30(45)25(44)17-21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,20-22,24-38,43-51H,10-19H2,1-8H3
InChI Key XEPVYIIFXYDMBX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H72O13
Molecular Weight 785.00 g/mol
Exact Mass 784.49729235 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.00
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[[6-[[17-(4,5-dihydroxy-6-methylheptan-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7547 75.47%
Caco-2 - 0.8818 88.18%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7664 76.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8406 84.06%
OATP1B3 inhibitior - 0.2571 25.71%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.5342 53.42%
P-glycoprotein inhibitior + 0.7367 73.67%
P-glycoprotein substrate - 0.5507 55.07%
CYP3A4 substrate + 0.6962 69.62%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9485 94.85%
CYP2C9 inhibition - 0.8767 87.67%
CYP2C19 inhibition - 0.9161 91.61%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.9112 91.12%
CYP2C8 inhibition + 0.5911 59.11%
CYP inhibitory promiscuity - 0.9421 94.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6022 60.22%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9129 91.29%
Skin irritation - 0.5835 58.35%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7926 79.26%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7823 78.23%
skin sensitisation - 0.8992 89.92%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.7508 75.08%
Acute Oral Toxicity (c) III 0.5598 55.98%
Estrogen receptor binding + 0.8031 80.31%
Androgen receptor binding + 0.7220 72.20%
Thyroid receptor binding - 0.5636 56.36%
Glucocorticoid receptor binding + 0.5781 57.81%
Aromatase binding + 0.6590 65.90%
PPAR gamma + 0.7307 73.07%
Honey bee toxicity - 0.7150 71.50%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6550 65.50%
Fish aquatic toxicity + 0.9262 92.62%

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 98.33% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.43% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.20% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.16% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.64% 90.17%
CHEMBL2581 P07339 Cathepsin D 92.00% 98.95%
CHEMBL4208 P20618 Proteasome component C5 88.34% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.83% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 87.61% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.02% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.66% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.23% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.15% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.94% 93.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.59% 96.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.23% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.10% 89.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.72% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.61% 94.45%
CHEMBL1977 P11473 Vitamin D receptor 81.59% 99.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.44% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.10% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.43% 95.89%

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.
Momordica charantia

Cross-Links

Top
PubChem 163052466
LOTUS LTS0108689
wikiData Q105326523