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2-[4,5-Dihydroxy-6-[[2-hydroxy-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]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-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 ab1a742f-f44e-4c0e-8c28-c4ee4621d37b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[4,5-dihydroxy-6-[[2-hydroxy-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]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4C=CC67C5(CC(C8(C6CC(CC8)(C)C)CO7)O)C)C)C)COC9C(C(C(C(O9)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4C=CC67C5(CC(C8(C6CC(CC8)(C)C)CO7)O)C)C)C)COC9C(C(C(C(O9)CO)O)O)O)O)O)O
InChI InChI=1S/C48H78O18/c1-22-30(52)32(54)36(58)40(62-22)66-38-24(19-60-39-35(57)33(55)31(53)23(18-49)63-39)64-41(37(59)34(38)56)65-29-10-11-43(4)25(44(29,5)20-50)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-61-48)28(51)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3
InChI Key ZDKCXSMMRXSSDE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O18
Molecular Weight 943.10 g/mol
Exact Mass 942.51881563 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.40
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-6-[[2-hydroxy-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]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-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 + 0.6441 64.41%
Caco-2 - 0.8823 88.23%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6663 66.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8528 85.28%
OATP1B3 inhibitior + 0.9158 91.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.6522 65.22%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate + 0.5628 56.28%
CYP3A4 substrate + 0.7320 73.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8287 82.87%
CYP3A4 inhibition - 0.9390 93.90%
CYP2C9 inhibition - 0.8634 86.34%
CYP2C19 inhibition - 0.8659 86.59%
CYP2D6 inhibition - 0.9457 94.57%
CYP1A2 inhibition - 0.9115 91.15%
CYP2C8 inhibition + 0.7260 72.60%
CYP inhibitory promiscuity - 0.9473 94.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6210 62.10%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.6612 66.12%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7309 73.09%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6564 65.64%
skin sensitisation - 0.9108 91.08%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7370 73.70%
Acute Oral Toxicity (c) I 0.7129 71.29%
Estrogen receptor binding + 0.7595 75.95%
Androgen receptor binding + 0.7546 75.46%
Thyroid receptor binding - 0.5352 53.52%
Glucocorticoid receptor binding + 0.6451 64.51%
Aromatase binding + 0.6759 67.59%
PPAR gamma + 0.7576 75.76%
Honey bee toxicity - 0.6335 63.35%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9152 91.52%

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 97.59% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.76% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.44% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.38% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.22% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.22% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.93% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.66% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.35% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.55% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.91% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.55% 93.04%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.23% 97.53%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.97% 97.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.05% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.85% 92.94%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.68% 89.05%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.49% 97.86%
CHEMBL1871 P10275 Androgen Receptor 82.42% 96.43%
CHEMBL2581 P07339 Cathepsin D 81.90% 98.95%
CHEMBL1914 P06276 Butyrylcholinesterase 81.88% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.24% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.09% 92.62%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.42% 96.38%

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.
Bupleurum falcatum
Bupleurum marginatum var. stenophyllum

Cross-Links

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PubChem 14580733
LOTUS LTS0086486
wikiData Q105372309