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[10-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-9-yl]methyl acetate

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 0ec18852-63ce-4835-84f2-a426c6ff8fa4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [10-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-9-yl]methyl acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)COC(=O)C)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)COC(=O)C)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
InChI InChI=1S/C44H70O14/c1-22-30(48)35(58-36-33(51)32(50)31(49)24(19-45)56-36)34(52)37(55-22)57-29-11-12-39(5)25(40(29,6)20-53-23(2)46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-54-44)28(47)18-42(41,44)8/h10,14,22,24-37,45,47-52H,9,11-13,15-21H2,1-8H3
InChI Key DEYCHTXYLPWRCP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H70O14
Molecular Weight 823.00 g/mol
Exact Mass 822.47655690 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-9-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7235 72.35%
Caco-2 - 0.8786 87.86%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7561 75.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8062 80.62%
OATP1B3 inhibitior + 0.9009 90.09%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.6835 68.35%
P-glycoprotein inhibitior + 0.7642 76.42%
P-glycoprotein substrate + 0.5116 51.16%
CYP3A4 substrate + 0.7314 73.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8785 87.85%
CYP3A4 inhibition - 0.9130 91.30%
CYP2C9 inhibition - 0.8588 85.88%
CYP2C19 inhibition - 0.8720 87.20%
CYP2D6 inhibition - 0.9479 94.79%
CYP1A2 inhibition - 0.9165 91.65%
CYP2C8 inhibition + 0.7095 70.95%
CYP inhibitory promiscuity - 0.9568 95.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6305 63.05%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.6279 62.79%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6702 67.02%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6262 62.62%
skin sensitisation - 0.9113 91.13%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.7017 70.17%
Acute Oral Toxicity (c) I 0.6357 63.57%
Estrogen receptor binding + 0.7456 74.56%
Androgen receptor binding + 0.7560 75.60%
Thyroid receptor binding - 0.5810 58.10%
Glucocorticoid receptor binding + 0.7023 70.23%
Aromatase binding + 0.6543 65.43%
PPAR gamma + 0.7698 76.98%
Honey bee toxicity - 0.6772 67.72%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity + 0.9406 94.06%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.58% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.83% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.48% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.46% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.29% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.38% 97.09%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 90.32% 91.65%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.97% 89.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.40% 97.53%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.74% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.21% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.22% 95.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.15% 92.78%
CHEMBL2581 P07339 Cathepsin D 84.97% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.79% 91.24%
CHEMBL5028 O14672 ADAM10 83.62% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.52% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.21% 94.33%
CHEMBL226 P30542 Adenosine A1 receptor 81.81% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.40% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.29% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.16% 92.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.09% 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.
Bupleurum falcatum

Cross-Links

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PubChem 73819346
LOTUS LTS0041379
wikiData Q104977673