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6-[[8a-[4-Acetyloxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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 22462d3b-37c7-4c08-a55c-e8a721da7cb2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[8a-[4-acetyloxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C66H94O27/c1-29-42(72)44(74)48(78)56(84-29)92-54-53(86-31(3)69)50(89-41(71)18-13-32-11-14-33(83-10)15-12-32)30(2)85-59(54)93-60(82)66-24-23-61(4,5)25-35(66)34-16-17-38-62(6)21-20-40(63(7,28-68)37(62)19-22-64(38,8)65(34,9)26-39(66)70)88-58-52(47(77)46(76)51(90-58)55(80)81)91-57-49(79)45(75)43(73)36(27-67)87-57/h11-16,18,28-30,35-40,42-54,56-59,67,70,72-79H,17,19-27H2,1-10H3,(H,80,81)
InChI Key YAQQADBFDRZBQA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C66H94O27
Molecular Weight 1319.40 g/mol
Exact Mass 1318.59824772 g/mol
Topological Polar Surface Area (TPSA) 409.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 1.11
H-Bond Acceptor 26
H-Bond Donor 11
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[8a-[4-Acetyloxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8901 89.01%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7912 79.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7430 74.30%
OATP1B3 inhibitior - 0.2585 25.85%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9745 97.45%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.6643 66.43%
CYP3A4 substrate + 0.7508 75.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8708 87.08%
CYP3A4 inhibition - 0.5951 59.51%
CYP2C9 inhibition - 0.7967 79.67%
CYP2C19 inhibition - 0.8218 82.18%
CYP2D6 inhibition - 0.9206 92.06%
CYP1A2 inhibition - 0.7497 74.97%
CYP2C8 inhibition + 0.8298 82.98%
CYP inhibitory promiscuity - 0.9403 94.03%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6040 60.40%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.6566 65.66%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7514 75.14%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8915 89.15%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.9261 92.61%
Acute Oral Toxicity (c) III 0.5074 50.74%
Estrogen receptor binding + 0.5998 59.98%
Androgen receptor binding + 0.7596 75.96%
Thyroid receptor binding + 0.7366 73.66%
Glucocorticoid receptor binding + 0.8164 81.64%
Aromatase binding + 0.7323 73.23%
PPAR gamma + 0.8188 81.88%
Honey bee toxicity - 0.6327 63.27%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9816 98.16%

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 98.88% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.99% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.61% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.58% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.46% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.85% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.85% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.72% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.68% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.68% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.13% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.69% 90.17%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.72% 89.44%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.43% 100.00%
CHEMBL5028 O14672 ADAM10 85.42% 97.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.09% 86.92%
CHEMBL2581 P07339 Cathepsin D 83.82% 98.95%
CHEMBL4208 P20618 Proteasome component C5 83.78% 90.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.77% 94.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.43% 95.89%
CHEMBL325 Q13547 Histone deacetylase 1 81.18% 95.92%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.71% 92.62%

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.
Silene fortunei

Cross-Links

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PubChem 73114913
LOTUS LTS0023401
wikiData Q105345516