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2-[[5,10-Dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 28a622c2-fb40-4ea3-b75a-4570c443a24f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[[5,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5C(CC4(C3(CC(C2(CC1O)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)(C)CO)OC7C(C(C(C(O7)CO)O)O)O)C)C
SMILES (Isomeric) CC1(CC2C3=CCC4C5(CCC(C(C5C(CC4(C3(CC(C2(CC1O)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)(C)CO)OC7C(C(C(C(O7)CO)O)O)O)C)C
InChI InChI=1S/C42H70O15/c1-37(2)12-20-19-8-9-24-38(3)11-10-26(56-35-32(52)30(50)28(48)22(16-43)54-35)40(5,18-45)34(38)21(46)13-42(24,7)41(19,6)15-27(39(20,4)14-25(37)47)57-36-33(53)31(51)29(49)23(17-44)55-36/h8,20-36,43-53H,9-18H2,1-7H3
InChI Key SBSUNWHMTRERIW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O15
Molecular Weight 815.00 g/mol
Exact Mass 814.47147152 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.30
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[5,10-Dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7084 70.84%
Caco-2 - 0.8738 87.38%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8302 83.02%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.4888 48.88%
P-glycoprotein inhibitior + 0.7538 75.38%
P-glycoprotein substrate - 0.7145 71.45%
CYP3A4 substrate + 0.7107 71.07%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.6112 61.12%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7924 79.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8074 80.74%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7552 75.52%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.6204 62.04%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.6912 69.12%
Androgen receptor binding + 0.7427 74.27%
Thyroid receptor binding - 0.5744 57.44%
Glucocorticoid receptor binding + 0.5525 55.25%
Aromatase binding + 0.6324 63.24%
PPAR gamma + 0.7260 72.60%
Honey bee toxicity - 0.7765 77.65%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6050 60.50%
Fish aquatic toxicity + 0.9174 91.74%

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 95.70% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.39% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.32% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.85% 96.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.44% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.62% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.93% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 87.85% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.85% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.31% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.40% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.19% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.67% 94.00%
CHEMBL2581 P07339 Cathepsin D 83.85% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.83% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.19% 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.
Silphium radula

Cross-Links

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PubChem 74323591
LOTUS LTS0185409
wikiData Q105249673