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4-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-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]-6-methyloxane-3,5-diol

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 f02a931f-f37f-447f-bcaa-2b932d9ac527
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 4-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-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]-6-methyloxane-3,5-diol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)O)O
InChI InChI=1S/C48H80O18/c1-22-31(54)38(66-41-35(58)33(56)37(27(19-50)63-41)65-40-34(57)32(55)26(18-49)62-40)36(59)42(61-22)64-30-10-11-44(4)28(45(30,5)20-51)9-12-46(6)39(44)25(60-8)15-23-24-16-43(2,3)13-14-48(24,21-52)29(53)17-47(23,46)7/h15,22,24-42,49-59H,9-14,16-21H2,1-8H3
InChI Key SOTSKKGIAKIEFK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O18
Molecular Weight 945.10 g/mol
Exact Mass 944.53446570 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -0.15
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-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]-6-methyloxane-3,5-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7874 78.74%
Caco-2 - 0.8906 89.06%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7672 76.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8209 82.09%
OATP1B3 inhibitior + 0.8918 89.18%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6389 63.89%
P-glycoprotein inhibitior + 0.7470 74.70%
P-glycoprotein substrate - 0.5620 56.20%
CYP3A4 substrate + 0.7321 73.21%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition - 0.9262 92.62%
CYP2C9 inhibition - 0.8654 86.54%
CYP2C19 inhibition - 0.8947 89.47%
CYP2D6 inhibition - 0.9269 92.69%
CYP1A2 inhibition - 0.9024 90.24%
CYP2C8 inhibition + 0.6313 63.13%
CYP inhibitory promiscuity - 0.9309 93.09%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5087 50.87%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.6095 60.95%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.7724 77.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7552 75.52%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6604 66.04%
skin sensitisation - 0.8921 89.21%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8432 84.32%
Acute Oral Toxicity (c) III 0.4218 42.18%
Estrogen receptor binding + 0.8041 80.41%
Androgen receptor binding + 0.7383 73.83%
Thyroid receptor binding - 0.5597 55.97%
Glucocorticoid receptor binding + 0.6814 68.14%
Aromatase binding + 0.6745 67.45%
PPAR gamma + 0.7856 78.56%
Honey bee toxicity - 0.6491 64.91%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8878 88.78%

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 96.96% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.68% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.31% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.09% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.64% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.81% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.15% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.74% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.98% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.59% 86.92%
CHEMBL1937 Q92769 Histone deacetylase 2 84.59% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.00% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.83% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.08% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.42% 100.00%

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.
Scrophularia kakudensis

Cross-Links

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PubChem 163039951
LOTUS LTS0222155
wikiData Q105257192