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[6-Hydroxy-2-methyl-5-oxo-6-[3,6,7,20-tetrahydroxy-8-(hydroxymethyl)-2,2,15,18,22-pentamethyl-16-oxo-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-en-19-yl]hept-3-en-2-yl] acetate

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 db623286-e102-4b01-9be6-c3d085b95ecc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name [6-hydroxy-2-methyl-5-oxo-6-[3,6,7,20-tetrahydroxy-8-(hydroxymethyl)-2,2,15,18,22-pentamethyl-16-oxo-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-en-19-yl]hept-3-en-2-yl] acetate
SMILES (Canonical) CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC5C(C4(C)C)(OC6C(C(C(OC6O5)CO)O)O)O)C)C)C)O)O
SMILES (Isomeric) CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC5C(C4(C)C)(OC6C(C(C(OC6O5)CO)O)O)O)C)C)C)O)O
InChI InChI=1S/C38H56O13/c1-18(40)50-32(2,3)13-12-24(42)37(9,46)30-21(41)15-34(6)23-11-10-19-20(36(23,8)25(43)16-35(30,34)7)14-26-38(47,33(19,4)5)51-29-28(45)27(44)22(17-39)48-31(29)49-26/h10,12-13,20-23,26-31,39,41,44-47H,11,14-17H2,1-9H3
InChI Key CCXHTWIKFXDCCF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H56O13
Molecular Weight 720.80 g/mol
Exact Mass 720.37209184 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.48
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-Hydroxy-2-methyl-5-oxo-6-[3,6,7,20-tetrahydroxy-8-(hydroxymethyl)-2,2,15,18,22-pentamethyl-16-oxo-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-en-19-yl]hept-3-en-2-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8846 88.46%
Caco-2 - 0.8609 86.09%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8269 82.69%
OATP2B1 inhibitior - 0.8643 86.43%
OATP1B1 inhibitior + 0.8189 81.89%
OATP1B3 inhibitior + 0.8486 84.86%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6980 69.80%
P-glycoprotein inhibitior + 0.7550 75.50%
P-glycoprotein substrate + 0.6448 64.48%
CYP3A4 substrate + 0.7272 72.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8961 89.61%
CYP3A4 inhibition - 0.7876 78.76%
CYP2C9 inhibition - 0.8706 87.06%
CYP2C19 inhibition - 0.9387 93.87%
CYP2D6 inhibition - 0.9501 95.01%
CYP1A2 inhibition - 0.9154 91.54%
CYP2C8 inhibition + 0.6720 67.20%
CYP inhibitory promiscuity - 0.9389 93.89%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6036 60.36%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9102 91.02%
Skin irritation - 0.5373 53.73%
Skin corrosion - 0.9422 94.22%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3767 37.67%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5236 52.36%
Acute Oral Toxicity (c) III 0.5532 55.32%
Estrogen receptor binding + 0.7357 73.57%
Androgen receptor binding + 0.7652 76.52%
Thyroid receptor binding + 0.5246 52.46%
Glucocorticoid receptor binding + 0.7907 79.07%
Aromatase binding + 0.6981 69.81%
PPAR gamma + 0.7334 73.34%
Honey bee toxicity - 0.6247 62.47%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9792 97.92%

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 99.64% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.33% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.73% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.73% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.36% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.27% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.03% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.66% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.61% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.55% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.75% 96.95%
CHEMBL2996 Q05655 Protein kinase C delta 91.12% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.80% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 88.68% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.97% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.37% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.20% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.40% 91.19%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.44% 80.00%
CHEMBL1902 P62942 FK506-binding protein 1A 80.90% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.85% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.82% 94.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.73% 87.67%

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.
Luffa operculata

Cross-Links

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PubChem 72964475
LOTUS LTS0080557
wikiData Q104953921