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16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

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

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Internal ID e64bcd4f-0542-4068-9cce-66bcefe71b38
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H56O11/c1-31(2)17-9-10-22-33(5)14-19(38)28(35(7)12-11-24(47-35)32(3,4)44)34(33,6)15-23(39)36(22,8)18(17)13-20(29(31)43)45-30-27(42)26(41)25(40)21(16-37)46-30/h9,18-22,24-28,30,37-38,40-42,44H,10-16H2,1-8H3
InChI Key BWLJNNFSQWDPOQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O11
Molecular Weight 664.80 g/mol
Exact Mass 664.38226260 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.81
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9168 91.68%
Caco-2 - 0.8499 84.99%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8881 88.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8358 83.58%
OATP1B3 inhibitior + 0.8879 88.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6414 64.14%
P-glycoprotein inhibitior + 0.7409 74.09%
P-glycoprotein substrate - 0.5666 56.66%
CYP3A4 substrate + 0.7310 73.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.6811 68.11%
CYP2C9 inhibition - 0.8073 80.73%
CYP2C19 inhibition - 0.9331 93.31%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.9182 91.82%
CYP2C8 inhibition + 0.6181 61.81%
CYP inhibitory promiscuity - 0.9095 90.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4803 48.03%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9218 92.18%
Skin irritation + 0.5206 52.06%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis - 0.7970 79.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7442 74.42%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5436 54.36%
skin sensitisation - 0.9137 91.37%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6827 68.27%
Acute Oral Toxicity (c) I 0.6513 65.13%
Estrogen receptor binding + 0.6624 66.24%
Androgen receptor binding + 0.7504 75.04%
Thyroid receptor binding - 0.5218 52.18%
Glucocorticoid receptor binding + 0.7486 74.86%
Aromatase binding + 0.7232 72.32%
PPAR gamma + 0.6417 64.17%
Honey bee toxicity - 0.7331 73.31%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9802 98.02%

Targets

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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 99.12% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.95% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.37% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.47% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.63% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.59% 96.21%
CHEMBL2581 P07339 Cathepsin D 93.28% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.03% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.03% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.24% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.98% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.84% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.83% 96.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.61% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.26% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.55% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 84.28% 97.79%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.98% 94.23%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 83.70% 98.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.37% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 82.98% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 82.15% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 81.94% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.78% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.64% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.26% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.22% 89.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.69% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 74208365
LOTUS LTS0039119
wikiData Q104947360