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2-[4-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-[[9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-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 665c08ac-da33-40d8-814b-980e5669fd4f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[4-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-[[9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CCC7(C5CC(CC7)(C)C)CO6)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)OC1C(C(C(O1)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CCC7(C5CC(CC7)(C)C)CO6)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)OC1C(C(C(O1)CO)O)O)O)O)O
InChI InChI=1S/C53H86O21/c1-24-32(58)41(73-45-39(65)36(62)40(27(21-56)70-45)72-43-37(63)34(60)26(20-55)69-43)42(74-44-38(64)35(61)33(59)25(19-54)68-44)46(67-24)71-31-10-11-48(4)28(49(31,5)22-57)8-12-50(6)29(48)9-13-53-30-18-47(2,3)14-16-52(30,23-66-53)17-15-51(50,53)7/h9,13,24-46,54-65H,8,10-12,14-23H2,1-7H3
InChI Key CQIZVDJAPQAXJW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H86O21
Molecular Weight 1059.20 g/mol
Exact Mass 1058.56615975 g/mol
Topological Polar Surface Area (TPSA) 326.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.91
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-[[9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-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 + 0.5804 58.04%
Caco-2 - 0.8824 88.24%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7179 71.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8370 83.70%
OATP1B3 inhibitior + 0.8941 89.41%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.7466 74.66%
P-glycoprotein inhibitior + 0.7461 74.61%
P-glycoprotein substrate + 0.5053 50.53%
CYP3A4 substrate + 0.7290 72.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8287 82.87%
CYP3A4 inhibition - 0.9600 96.00%
CYP2C9 inhibition - 0.8537 85.37%
CYP2C19 inhibition - 0.8470 84.70%
CYP2D6 inhibition - 0.9453 94.53%
CYP1A2 inhibition - 0.8953 89.53%
CYP2C8 inhibition + 0.7059 70.59%
CYP inhibitory promiscuity - 0.9105 91.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.7074 70.74%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7579 75.79%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6939 69.39%
skin sensitisation - 0.9159 91.59%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7927 79.27%
Acute Oral Toxicity (c) I 0.5879 58.79%
Estrogen receptor binding + 0.7951 79.51%
Androgen receptor binding + 0.7604 76.04%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6731 67.31%
Aromatase binding + 0.6321 63.21%
PPAR gamma + 0.7826 78.26%
Honey bee toxicity - 0.6458 64.58%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9421 94.21%

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 98.03% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.08% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 95.76% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.00% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.15% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.42% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.37% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.33% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.21% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.84% 95.89%
CHEMBL325 Q13547 Histone deacetylase 1 85.81% 95.92%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.10% 92.78%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.74% 91.07%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.72% 93.04%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.76% 97.47%
CHEMBL1937 Q92769 Histone deacetylase 2 82.38% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.93% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.06% 92.94%
CHEMBL2581 P07339 Cathepsin D 80.21% 98.95%

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 162851851
LOTUS LTS0228028
wikiData Q104968037