PlantaeDB Logo
Login Sign-up

(1S,2S,4R,6S,9S,10R,11R,14R,15R)-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione

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 2a197660-1337-4a70-bdde-1f54174b0448
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name (1S,2S,4R,6S,9S,10R,11R,14R,15R)-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H54O11/c1-17-20(39)13-26(34(4,5)45-9)46-22-14-35(6)24-11-10-18-19(37(24,8)25(40)15-36(35,7)27(17)22)12-21(31(44)33(18,2)3)47-32-30(43)29(42)28(41)23(16-38)48-32/h10,12,17,19,22-24,26-30,32,38,41-43H,11,13-16H2,1-9H3/t17-,19-,22-,23-,24+,26+,27+,28-,29+,30-,32-,35+,36-,37+/m1/s1
InChI Key CJXFVEKXQMCNNX-PXFOUFEQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H54O11
Molecular Weight 674.80 g/mol
Exact Mass 674.36661253 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.66
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,2S,4R,6S,9S,10R,11R,14R,15R)-6-(2-methoxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8628 86.28%
Caco-2 - 0.8519 85.19%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7975 79.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8434 84.34%
OATP1B3 inhibitior + 0.8586 85.86%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5187 51.87%
P-glycoprotein inhibitior + 0.7712 77.12%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7080 70.80%
CYP2C9 substrate - 0.7960 79.60%
CYP2D6 substrate - 0.8819 88.19%
CYP3A4 inhibition - 0.8526 85.26%
CYP2C9 inhibition - 0.8129 81.29%
CYP2C19 inhibition - 0.8869 88.69%
CYP2D6 inhibition - 0.9455 94.55%
CYP1A2 inhibition - 0.8786 87.86%
CYP2C8 inhibition + 0.6109 61.09%
CYP inhibitory promiscuity - 0.9204 92.04%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6382 63.82%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9133 91.33%
Skin irritation - 0.6430 64.30%
Skin corrosion - 0.9408 94.08%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4301 43.01%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6427 64.27%
skin sensitisation - 0.8834 88.34%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.6191 61.91%
Acute Oral Toxicity (c) III 0.5179 51.79%
Estrogen receptor binding + 0.6939 69.39%
Androgen receptor binding + 0.7433 74.33%
Thyroid receptor binding - 0.4901 49.01%
Glucocorticoid receptor binding + 0.7428 74.28%
Aromatase binding + 0.7161 71.61%
PPAR gamma + 0.6850 68.50%
Honey bee toxicity - 0.6850 68.50%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9763 97.63%

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 99.42% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.60% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.31% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.23% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.83% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.25% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.96% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.57% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.68% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.55% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.97% 92.94%
CHEMBL3714531 Q6P988 Palmitoleoyl-protein carboxylesterase NOTUM 87.04% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.48% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.93% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.90% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.35% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.97% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.75% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.73% 91.07%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.64% 97.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.44% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.25% 89.34%

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.
Citrullus colocynthis

Cross-Links

Top
PubChem 101508373
LOTUS LTS0273144
wikiData Q104961803