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16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-hydroxy-6-(3-hydroxy-2-methylprop-1-enyl)-2,8,10,13,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-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 b0c8bd41-807a-4dec-8f3d-ab142341bdd4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-hydroxy-6-(3-hydroxy-2-methylprop-1-enyl)-2,8,10,13,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4C(=CCC5C4(C(=O)CC6(C5(CC7C6C(CC(O7)C=C(C)CO)(C)O)C)C)C)C(C3=O)(C)C)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4C(=CCC5C4(C(=O)CC6(C5(CC7C6C(CC(O7)C=C(C)CO)(C)O)C)C)C)C(C3=O)(C)C)CO)O)O)O)O)O
InChI InChI=1S/C42H62O15/c1-18(16-43)11-20-13-41(7,52)34-24(54-20)14-39(5)26-10-9-21-22(42(26,8)27(45)15-40(34,39)6)12-23(35(51)38(21,3)4)55-37-33(31(49)29(47)25(17-44)56-37)57-36-32(50)30(48)28(46)19(2)53-36/h9,11-12,19-20,22,24-26,28-34,36-37,43-44,46-50,52H,10,13-17H2,1-8H3
InChI Key BEQDSDZQSKPXIG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H62O15
Molecular Weight 806.90 g/mol
Exact Mass 806.40887127 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.57
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-hydroxy-6-(3-hydroxy-2-methylprop-1-enyl)-2,8,10,13,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8269 82.69%
Caco-2 - 0.8760 87.60%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8196 81.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8412 84.12%
OATP1B3 inhibitior + 0.8334 83.34%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7925 79.25%
P-glycoprotein inhibitior + 0.7545 75.45%
P-glycoprotein substrate + 0.5789 57.89%
CYP3A4 substrate + 0.7246 72.46%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8874 88.74%
CYP3A4 inhibition - 0.8657 86.57%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9261 92.61%
CYP2D6 inhibition - 0.9477 94.77%
CYP1A2 inhibition - 0.9217 92.17%
CYP2C8 inhibition + 0.6872 68.72%
CYP inhibitory promiscuity - 0.9534 95.34%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6002 60.02%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.5933 59.33%
Skin corrosion - 0.9417 94.17%
Ames mutagenesis - 0.6378 63.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6849 68.49%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5968 59.68%
skin sensitisation - 0.8878 88.78%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5099 50.99%
Acute Oral Toxicity (c) III 0.5787 57.87%
Estrogen receptor binding + 0.7904 79.04%
Androgen receptor binding + 0.7423 74.23%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7424 74.24%
Aromatase binding + 0.6437 64.37%
PPAR gamma + 0.7662 76.62%
Honey bee toxicity - 0.6312 63.12%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9741 97.41%

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 99.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.40% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.40% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.21% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.67% 97.09%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 88.81% 87.67%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.62% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.88% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.63% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.13% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.86% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 85.37% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.27% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 84.57% 91.49%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.64% 97.36%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.36% 89.34%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.02% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.00% 95.89%

Plants that contains it

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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

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PubChem 73000896
LOTUS LTS0178039
wikiData Q104933363