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2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[[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]oxan-3-yl]oxy-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-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 491f7685-655e-4966-a139-f724fc1851e7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[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]oxan-3-yl]oxy-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4C(OC(C(C4O)O)OC5CCC6(C(C5(C)CO)CCC7(C6C=CC89C7(CCC1(C8CC(CC1)(C)C)CO9)C)C)C)CO)C)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4C(OC(C(C4O)O)OC5CCC6(C(C5(C)CO)CCC7(C6C=CC89C7(CCC1(C8CC(CC1)(C)C)CO9)C)C)C)CO)C)O)O)O)O
InChI InChI=1S/C54H88O21/c1-24-32(58)35(61)38(64)44(68-24)74-42-33(59)25(2)69-47(43(42)75-46-39(65)36(62)34(60)26(20-55)70-46)73-41-27(21-56)71-45(40(66)37(41)63)72-31-11-12-49(5)28(50(31,6)22-57)9-13-51(7)29(49)10-14-54-30-19-48(3,4)15-17-53(30,23-67-54)18-16-52(51,54)8/h10,14,24-47,55-66H,9,11-13,15-23H2,1-8H3
InChI Key JKLKLUKULJPQOI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O21
Molecular Weight 1073.30 g/mol
Exact Mass 1072.58180981 g/mol
Topological Polar Surface Area (TPSA) 326.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.52
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[[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]oxan-3-yl]oxy-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-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 - 0.8768 87.68%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7179 71.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8390 83.90%
OATP1B3 inhibitior + 0.8941 89.41%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.8700 87.00%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.5168 51.68%
CYP3A4 substrate + 0.7298 72.98%
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 + 0.7119 71.19%
CYP inhibitory promiscuity - 0.9105 91.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9020 90.20%
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 + 0.8368 83.68%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7314 73.14%
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 - 0.8260 82.60%
Acute Oral Toxicity (c) I 0.5879 58.79%
Estrogen receptor binding + 0.8043 80.43%
Androgen receptor binding + 0.7604 76.04%
Thyroid receptor binding + 0.5331 53.31%
Glucocorticoid receptor binding + 0.6922 69.22%
Aromatase binding + 0.6587 65.87%
PPAR gamma + 0.7995 79.95%
Honey bee toxicity - 0.6424 64.24%
Biodegradation - 0.6750 67.50%
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 96.66% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 96.01% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.10% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.15% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.65% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.42% 95.50%
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%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.17% 92.78%
CHEMBL325 Q13547 Histone deacetylase 1 84.93% 95.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.74% 91.07%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.72% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 82.71% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.49% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.02% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.50% 97.25%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.04% 97.47%

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 koelzii

Cross-Links

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PubChem 162946456
LOTUS LTS0187094
wikiData Q105130314