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8a-[6-[[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-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 a413b609-3649-45eb-b8eb-c66fb8ef8d11
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 8a-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C
InChI InChI=1S/C59H94O29/c1-54(2)13-15-59(16-14-56(4)23(24(59)17-54)7-8-30-55(3)11-10-32(85-47-41(72)33(64)25(63)21-79-47)58(6,52(76)77)31(55)9-12-57(30,56)5)53(78)88-50-44(75)45(86-48-42(73)38(69)34(65)26(18-60)81-48)37(68)29(84-50)22-80-51-46(40(71)36(67)28(20-62)83-51)87-49-43(74)39(70)35(66)27(19-61)82-49/h7,24-51,60-75H,8-22H2,1-6H3,(H,76,77)
InChI Key NKURNVCWJJFIBK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H94O29
Molecular Weight 1267.40 g/mol
Exact Mass 1266.58807696 g/mol
Topological Polar Surface Area (TPSA) 470.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -4.51
H-Bond Acceptor 28
H-Bond Donor 17
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8a-[6-[[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-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 + 0.7601 76.01%
Caco-2 - 0.8757 87.57%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8147 81.47%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9438 94.38%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate - 0.5984 59.84%
CYP3A4 substrate + 0.7315 73.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7514 75.14%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7797 77.97%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8440 84.40%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7725 77.25%
Androgen receptor binding + 0.7474 74.74%
Thyroid receptor binding + 0.6173 61.73%
Glucocorticoid receptor binding + 0.7656 76.56%
Aromatase binding + 0.6518 65.18%
PPAR gamma + 0.8131 81.31%
Honey bee toxicity - 0.6920 69.20%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity + 0.9585 95.85%

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 98.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.19% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.42% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.04% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.38% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 89.62% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.42% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.34% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 87.20% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.69% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 85.39% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.04% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.75% 89.00%
CHEMBL5028 O14672 ADAM10 83.97% 97.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.65% 86.92%
CHEMBL340 P08684 Cytochrome P450 3A4 83.28% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.87% 100.00%
CHEMBL2581 P07339 Cathepsin D 82.57% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.00% 96.77%

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.
Dianthus japonicus
Saponaria officinalis

Cross-Links

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PubChem 56667913
LOTUS LTS0217927
wikiData Q105181167