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[6-[2-[(22-Acetyloxy-2,21-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4,5-dihydroxy-6-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-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 49f87b56-552c-4abe-86b3-698a85a4691f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[2-[(22-acetyloxy-2,21-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4,5-dihydroxy-6-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H88O23/c1-27(62)78-50-49(74)54(2,3)22-36-59-20-16-35-56(6)18-17-38(55(4,5)34(56)15-19-57(35,7)58(59,8)23-37(64)60(36,50)53(75)83-59)81-52-48(46(72)43(69)32(80-52)25-76-31-21-29(24-61)40(66)44(70)41(31)67)82-51-47(73)45(71)42(68)33(79-51)26-77-39(65)14-11-28-9-12-30(63)13-10-28/h9-14,29,31-38,40-52,61,63-64,66-74H,15-26H2,1-8H3
InChI Key WIZIVDYMGITFQR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C60H88O23
Molecular Weight 1177.30 g/mol
Exact Mass 1176.57163905 g/mol
Topological Polar Surface Area (TPSA) 368.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.50
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2-[(22-Acetyloxy-2,21-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4,5-dihydroxy-6-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-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 + 0.8150 81.50%
Caco-2 - 0.8654 86.54%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7655 76.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7980 79.80%
OATP1B3 inhibitior + 0.8745 87.45%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8478 84.78%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate + 0.6963 69.63%
CYP3A4 substrate + 0.7546 75.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition - 0.6785 67.85%
CYP2C9 inhibition - 0.8204 82.04%
CYP2C19 inhibition - 0.8190 81.90%
CYP2D6 inhibition - 0.9352 93.52%
CYP1A2 inhibition - 0.8578 85.78%
CYP2C8 inhibition + 0.8310 83.10%
CYP inhibitory promiscuity - 0.9348 93.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5765 57.65%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.6836 68.36%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7118 71.18%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6229 62.29%
skin sensitisation - 0.9066 90.66%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6459 64.59%
Acute Oral Toxicity (c) I 0.5489 54.89%
Estrogen receptor binding + 0.6905 69.05%
Androgen receptor binding + 0.7669 76.69%
Thyroid receptor binding + 0.6530 65.30%
Glucocorticoid receptor binding + 0.7797 77.97%
Aromatase binding + 0.6345 63.45%
PPAR gamma + 0.8041 80.41%
Honey bee toxicity - 0.6080 60.80%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9876 98.76%

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 99.25% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.19% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.55% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.25% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.90% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 94.17% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 91.34% 94.75%
CHEMBL2581 P07339 Cathepsin D 91.00% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 90.95% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.43% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.94% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 89.51% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.30% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.65% 97.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.52% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.30% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.82% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.13% 99.17%

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.
Maesa lanceolata

Cross-Links

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PubChem 163060977
LOTUS LTS0258483
wikiData Q105306609