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[6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate

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 85f4676b-7eaa-4c2a-a3cb-fa1c6167e599
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name [6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H66O12/c1-40(2,53)19-18-32(47)45(8,54)37-28(46)23-44(7)31-16-15-26-27(42(31,5)20-21-43(37,44)6)22-29(38(52)41(26,3)4)56-39-36(51)35(50)34(49)30(57-39)24-55-33(48)17-14-25-12-10-9-11-13-25/h9-15,17,27-31,34-39,46,49-54H,16,18-24H2,1-8H3
InChI Key MTILJNXOAHQLMO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H66O12
Molecular Weight 799.00 g/mol
Exact Mass 798.45542754 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.85
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9267 92.67%
Caco-2 - 0.8689 86.89%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8596 85.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8161 81.61%
OATP1B3 inhibitior + 0.8499 84.99%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7100 71.00%
BSEP inhibitior + 0.8432 84.32%
P-glycoprotein inhibitior + 0.7496 74.96%
P-glycoprotein substrate + 0.5384 53.84%
CYP3A4 substrate + 0.7293 72.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8919 89.19%
CYP3A4 inhibition - 0.6649 66.49%
CYP2C9 inhibition - 0.7258 72.58%
CYP2C19 inhibition - 0.8467 84.67%
CYP2D6 inhibition - 0.9147 91.47%
CYP1A2 inhibition - 0.7206 72.06%
CYP2C8 inhibition + 0.8104 81.04%
CYP inhibitory promiscuity - 0.8880 88.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6833 68.33%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9079 90.79%
Skin irritation - 0.5166 51.66%
Skin corrosion - 0.9430 94.30%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7077 70.77%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6334 63.34%
skin sensitisation - 0.8986 89.86%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9188 91.88%
Acute Oral Toxicity (c) I 0.4086 40.86%
Estrogen receptor binding + 0.7454 74.54%
Androgen receptor binding + 0.7624 76.24%
Thyroid receptor binding + 0.5477 54.77%
Glucocorticoid receptor binding + 0.7455 74.55%
Aromatase binding + 0.5876 58.76%
PPAR gamma + 0.7666 76.66%
Honey bee toxicity - 0.6232 62.32%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9943 99.43%

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 99.18% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.66% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.67% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.67% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.83% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.28% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.95% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.54% 94.08%
CHEMBL5028 O14672 ADAM10 89.65% 97.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.54% 94.23%
CHEMBL2039 P27338 Monoamine oxidase B 88.63% 92.51%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.43% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.06% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 86.98% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.82% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.75% 96.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.59% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.37% 93.56%
CHEMBL2581 P07339 Cathepsin D 83.32% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.71% 95.17%
CHEMBL226 P30542 Adenosine A1 receptor 82.42% 95.93%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.21% 83.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.64% 97.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.27% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.84% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.37% 95.89%

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 163023206
LOTUS LTS0224749
wikiData Q105171727